tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C17H29N3O3 — CID 118486066

IUPACtert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C)[C@H]1C#N
InChIInChI=1S/C17H29N3O3/c1-7-11(2)14(19-16(22)23-17(4,5)6)15(21)20-9-8-12(3)13(20)10-18/h11-14H,7-9H2,1-6H3,(H,19,22)/t11?,12?,13-,14+/m1/s1
InChIKeyJYUUKFYOQQLTEK-PQAZSJQKSA-N
MW323.44 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 118486066) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID118486066
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C)[C@H]1C#N
InChIInChI=1S/C17H29N3O3/c1-7-11(2)14(19-16(22)23-17(4,5)6)15(21)20-9-8-12(3)13(20)10-18/h11-14H,7-9H2,1-6H3,(H,19,22)/t11?,12?,13-,14+/m1/s1
InChIKeyJYUUKFYOQQLTEK-PQAZSJQKSA-N
XLogP2.69
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate 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

(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3580219
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 57091379
methyl N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]pentan-2-yl]carbamate
CID 58371708
3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 3475298
tert-butyl N-[(2S)-1-[(2R)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 124718139
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 7289325
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
tert-butyl N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-5-azatricyclo[2.2.1.01,3]heptan-5-yl]-1-oxopentan-2-yl]carbamate
CID 163819219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 118486066) is tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C)[C@H]1C#N.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JYUUKFYOQQLTEK-PQAZSJQKSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-7-11(2)14(19-16(22)23-17(4,5)6)15(21)20-9-8-12(3)13(20)10-18/h11-14H,7-9H2,1-6H3,(H,19,22)/t11?,12?,13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 323.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-cyano-3-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 118486066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).