4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide

C16H16ClN3O2 — CID 146130814

IUPAC4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide
SMILESO=C1CC[C@@H](NC(=O)c2cc(Cl)c[nH]2)[C@H](c2ccccc2)N1
InChIInChI=1S/C16H16ClN3O2/c17-11-8-13(18-9-11)16(22)19-12-6-7-14(21)20-15(12)10-4-2-1-3-5-10/h1-5,8-9,12,15,18H,6-7H2,(H,19,22)(H,20,21)/t12-,15+/m1/s1
InChIKeyMCGKLQQODCKMTE-DOMZBBRYSA-N
MW317.78 g/mol
LogP2.42
Rot. Bonds3

About 4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide

4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 146130814) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID146130814
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide
SMILESO=C1CC[C@@H](NC(=O)c2cc(Cl)c[nH]2)[C@H](c2ccccc2)N1
InChIInChI=1S/C16H16ClN3O2/c17-11-8-13(18-9-11)16(22)19-12-6-7-14(21)20-15(12)10-4-2-1-3-5-10/h1-5,8-9,12,15,18H,6-7H2,(H,19,22)(H,20,21)/t12-,15+/m1/s1
InChIKeyMCGKLQQODCKMTE-DOMZBBRYSA-N
XLogP2.42
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide (CID 146130814) is 4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide is O=C1CC[C@@H](NC(=O)c2cc(Cl)c[nH]2)[C@H](c2ccccc2)N1.
What is the InChIKey of 4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is MCGKLQQODCKMTE-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-11-8-13(18-9-11)16(22)19-12-6-7-14(21)20-15(12)10-4-2-1-3-5-10/h1-5,8-9,12,15,18H,6-7H2,(H,19,22)(H,20,21)/t12-,15+/m1/s1.
What are the key properties of 4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide?
4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 317.78 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 146130814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).