tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate

C18H28ClN3O3S — CID 70868787

IUPACtert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate
SMILESCS[C@H]1CN(C(=O)OC(C)(C)C)CCC1NC(=O)c1[nH]c(C)c(Cl)c1C
InChIInChI=1S/C18H28ClN3O3S/c1-10-14(19)11(2)20-15(10)16(23)21-12-7-8-22(9-13(12)26-6)17(24)25-18(3,4)5/h12-13,20H,7-9H2,1-6H3,(H,21,23)/t12?,13-/m0/s1
InChIKeyHJPLWZJXULPBIP-ABLWVSNPSA-N
MW401.96 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate

tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate (PubChem CID 70868787) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate
PubChem CID70868787
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Nametert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate
SMILESCS[C@H]1CN(C(=O)OC(C)(C)C)CCC1NC(=O)c1[nH]c(C)c(Cl)c1C
InChIInChI=1S/C18H28ClN3O3S/c1-10-14(19)11(2)20-15(10)16(23)21-12-7-8-22(9-13(12)26-6)17(24)25-18(3,4)5/h12-13,20H,7-9H2,1-6H3,(H,21,23)/t12?,13-/m0/s1
InChIKeyHJPLWZJXULPBIP-ABLWVSNPSA-N
XLogP3.76
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-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

tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 91327008
tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 86647412
tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077990
tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 55985020
tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
CID 151965583
tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 86648462
tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077993
4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid
CID 159596743
tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate
CID 103783515
ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 71046604
(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid
CID 68517213
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate (CID 70868787) is tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate is CS[C@H]1CN(C(=O)OC(C)(C)C)CCC1NC(=O)c1[nH]c(C)c(Cl)c1C.
What is the InChIKey of tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate?
The InChIKey is HJPLWZJXULPBIP-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H28ClN3O3S/c1-10-14(19)11(2)20-15(10)16(23)21-12-7-8-22(9-13(12)26-6)17(24)25-18(3,4)5/h12-13,20H,7-9H2,1-6H3,(H,21,23)/t12?,13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate?
tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate has a molecular weight of 401.96 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 70868787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).