methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate

C14H20ClN3O3 — CID 59402607

IUPACmethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NC(=O)c2cc(Cl)c(C)[nH]2)[C@@H](C)C1
InChIInChI=1S/C14H20ClN3O3/c1-8-7-18(14(20)21-3)5-4-11(8)17-13(19)12-6-10(15)9(2)16-12/h6,8,11,16H,4-5,7H2,1-3H3,(H,17,19)/t8-,11+/m0/s1
InChIKeyFGOISMFMEURSFY-GZMMTYOYSA-N
MW313.79 g/mol
LogP2.18
Rot. Bonds2

About methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate

methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate (PubChem CID 59402607) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate
PubChem CID59402607
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Namemethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NC(=O)c2cc(Cl)c(C)[nH]2)[C@@H](C)C1
InChIInChI=1S/C14H20ClN3O3/c1-8-7-18(14(20)21-3)5-4-11(8)17-13(19)12-6-10(15)9(2)16-12/h6,8,11,16H,4-5,7H2,1-3H3,(H,17,19)/t8-,11+/m0/s1
InChIKeyFGOISMFMEURSFY-GZMMTYOYSA-N
XLogP2.18
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate?
The IUPAC name of methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate (CID 59402607) is methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate is COC(=O)N1CC[C@@H](NC(=O)c2cc(Cl)c(C)[nH]2)[C@@H](C)C1.
What is the InChIKey of methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate?
The InChIKey is FGOISMFMEURSFY-GZMMTYOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-8-7-18(14(20)21-3)5-4-11(8)17-13(19)12-6-10(15)9(2)16-12/h6,8,11,16H,4-5,7H2,1-3H3,(H,17,19)/t8-,11+/m0/s1.
What are the key properties of methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate?
methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate has a molecular weight of 313.79 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 59402607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).