N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide

C13H17N3O2 — CID 131924189

IUPACN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@@H]1CC=CC[C@H]1C(N)=O
InChIInChI=1S/C13H17N3O2/c1-16-8-4-7-11(16)13(18)15-10-6-3-2-5-9(10)12(14)17/h2-4,7-10H,5-6H2,1H3,(H2,14,17)(H,15,18)/t9-,10-/m1/s1
InChIKeyVXFJNZYDZLBHAM-NXEZZACHSA-N
MW247.30 g/mol
LogP0.57
Rot. Bonds3

About N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide

N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 131924189) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide
PubChem CID131924189
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@@H]1CC=CC[C@H]1C(N)=O
InChIInChI=1S/C13H17N3O2/c1-16-8-4-7-11(16)13(18)15-10-6-3-2-5-9(10)12(14)17/h2-4,7-10H,5-6H2,1H3,(H2,14,17)(H,15,18)/t9-,10-/m1/s1
InChIKeyVXFJNZYDZLBHAM-NXEZZACHSA-N
XLogP0.57
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide (CID 131924189) is N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)N[C@@H]1CC=CC[C@H]1C(N)=O.
What is the InChIKey of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is VXFJNZYDZLBHAM-NXEZZACHSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16-8-4-7-11(16)13(18)15-10-6-3-2-5-9(10)12(14)17/h2-4,7-10H,5-6H2,1H3,(H2,14,17)(H,15,18)/t9-,10-/m1/s1.
What are the key properties of N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide?
N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 131924189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).