tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate

C21H30N2O4 — CID 121293773

IUPACtert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(C(=O)OCc2ccccc2)C2CC2)C1
InChIInChI=1S/C21H30N2O4/c1-21(2,3)27-19(24)22-13-7-10-18(14-22)23(17-11-12-17)20(25)26-15-16-8-5-4-6-9-16/h4-6,8-9,17-18H,7,10-15H2,1-3H3/t18-/m0/s1
InChIKeyITIYZWBNRLBVHK-SFHVURJKSA-N
MW374.48 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate (PubChem CID 121293773) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
PubChem CID121293773
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(C(=O)OCc2ccccc2)C2CC2)C1
InChIInChI=1S/C21H30N2O4/c1-21(2,3)27-19(24)22-13-7-10-18(14-22)23(17-11-12-17)20(25)26-15-16-8-5-4-6-9-16/h4-6,8-9,17-18H,7,10-15H2,1-3H3/t18-/m0/s1
InChIKeyITIYZWBNRLBVHK-SFHVURJKSA-N
XLogP4.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]-N-cyclopropylcarbamate
CID 77144080
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492
benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
CID 66566638
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate
CID 59728992

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate (CID 121293773) is tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N(C(=O)OCc2ccccc2)C2CC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate?
The InChIKey is ITIYZWBNRLBVHK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-21(2,3)27-19(24)22-13-7-10-18(14-22)23(17-11-12-17)20(25)26-15-16-8-5-4-6-9-16/h4-6,8-9,17-18H,7,10-15H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 121293773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).