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CAS 1416351-91-1 Methyl 4-(3-(tert-butoxycarbonyl)ureido)piperidine-4-carboxylate molecular structure lightbox
CAS RN: 1416351-91-1

Methyl 4-(3-(tert-butoxycarbonyl)ureido)piperidine-4-carboxylate

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250609 250mg In stock Shanghai Inquiry
Batchno.20260402 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1416351-91-1
  • Purity/Analytical Methods: >99.0%
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1416351-91-1 / methyl 4-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]piperidine-4-carboxylate

Standard CAS: 1416351-91-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416351-91-1
Multi CAS
No
Molecular Formula
C13H23N3O5
Molecular Weight
301.340000
Exact Mass
301.163771
SMILES
CC(C)(C)OC(=O)NC(=O)NC1(CCNCC1)C(=O)OC
InChI
InChI=1S/C13H23N3O5/c1-12(2,3)21-11(19)15-10(18)16-13(9(17)20-4)5-7-14-8-6-13/h14H,5-8H2,1-4H3,(H2,15,16,18,19)
InChIKey
XDPCNIZPBOXBQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
74.75
TPSA
105.76

LogP / Solubility

WLOGP
0.52
MLOGP
0.47
XLogP3
0.9
Consensus LogP
0.63
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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