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CAS 2380854-35-1 (R)-tert-Butyl 2-methyl-3-oxopyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 2380854-35-1

(R)-tert-Butyl 2-methyl-3-oxopyrrolidine-1-carboxylate

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Batchno.20260125 100mg / 250mg / 1g Out of stock 2 business days Inquiry
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2380854-35-1 / tert-butyl (2R)-2-methyl-3-oxopyrrolidine-1-carboxylate

tert-butyl (2R)-2-methyl-3-oxopyrrolidine-1-carboxylate | RefChem:891639 | 986-804-0

Standard CAS: 2380854-35-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2380854-35-1
Multi CAS
No
Molecular Formula
C10H17NO3
Molecular Weight
199.250000
Exact Mass
199.120843
SMILES
CC1C(=O)CCN1C(=O)OC(C)(C)C
InChI
InChI=1S/C10H17NO3/c1-7-8(12)5-6-11(7)9(13)14-10(2,3)4/h7H,5-6H2,1-4H3/t7-/m1/s1
InChIKey
FQBIJMMPYGOFFR-SSDOTTSWSA-N
Synonyms
tert-butyl (2R)-2-methyl-3-oxopyrrolidine-1-carboxylate RefChem:891639 986-804-0 tert-Butyl (R)-2-methyl-3-oxopyrrolidine-1-carboxylate MFCD32899745

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.03
TPSA
46.61

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
1.1
Consensus LogP
1.36
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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 (click each P-code to see the statement)

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