[email protected]
CAS 1158751-03-1 1-tert-butyl 3-ethyl pyrrolidine-1,3-dicarboxylate molecular structure lightbox
CAS RN: 1158751-03-1

1-tert-butyl 3-ethyl pyrrolidine-1,3-dicarboxylate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250213 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1158751-03-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1158751-03-1 / 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

Ethyl 1-Boc-3-pyrrolidinecarboxylate | 1-tert-butyl 3-ethyl pyrrolidine-1,3-dicarboxylate | MFCD03791256

Standard CAS: 1158751-03-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1158751-03-1
Multi CAS
Yes
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CCC1(CCN(C1)C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C12H21NO4/c1-5-12(9(14)15)6-7-13(8-12)10(16)17-11(2,3)4/h5-8H2,1-4H3,(H,14,15)
InChIKey
PZMPMVBJNRCKRV-UHFFFAOYSA-N
Synonyms
Ethyl 1-Boc-3-pyrrolidinecarboxylate 1-tert-butyl 3-ethyl pyrrolidine-1,3-dicarboxylate MFCD03791256 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate Ethyl 1-Boc-3-pyrrolidine-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.78
TPSA
66.84

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
1.5
Consensus LogP
1.82
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us