tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C16H22N4O3S — CID 57091379

IUPACtert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(c2cscn2)[C@H]1C#N
InChIInChI=1S/C16H22N4O3S/c1-10(19-15(22)23-16(2,3)4)14(21)20-6-5-11(13(20)7-17)12-8-24-9-18-12/h8-11,13H,5-6H2,1-4H3,(H,19,22)/t10?,11?,13-/m1/s1
InChIKeyVPNCVJMXDIHJCJ-GCZXYKMCSA-N
MW350.44 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 57091379) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID57091379
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Nametert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(c2cscn2)[C@H]1C#N
InChIInChI=1S/C16H22N4O3S/c1-10(19-15(22)23-16(2,3)4)14(21)20-6-5-11(13(20)7-17)12-8-24-9-18-12/h8-11,13H,5-6H2,1-4H3,(H,19,22)/t10?,11?,13-/m1/s1
InChIKeyVPNCVJMXDIHJCJ-GCZXYKMCSA-N
XLogP2.26
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 57091379) is tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(c2cscn2)[C@H]1C#N.
What is the InChIKey of tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is VPNCVJMXDIHJCJ-GCZXYKMCSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-10(19-15(22)23-16(2,3)4)14(21)20-6-5-11(13(20)7-17)12-8-24-9-18-12/h8-11,13H,5-6H2,1-4H3,(H,19,22)/t10?,11?,13-/m1/s1.
What are the key properties of tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 350.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-2-cyano-3-(1,3-thiazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57091379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).