[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate

C17H22N2O3 — CID 99592075

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)c2cc(C(N)=O)cn2C)CC1
InChIInChI=1S/C17H22N2O3/c1-11(2)13-6-4-12(5-7-13)10-22-17(21)15-8-14(16(18)20)9-19(15)3/h4,8-9,13H,1,5-7,10H2,2-3H3,(H2,18,20)/t13-/m1/s1
InChIKeyWOLCIEXYSMVVFY-CYBMUJFWSA-N
MW302.37 g/mol
LogP2.58
Rot. Bonds5

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (PubChem CID 99592075) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
PubChem CID99592075
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)c2cc(C(N)=O)cn2C)CC1
InChIInChI=1S/C17H22N2O3/c1-11(2)13-6-4-12(5-7-13)10-22-17(21)15-8-14(16(18)20)9-19(15)3/h4,8-9,13H,1,5-7,10H2,2-3H3,(H2,18,20)/t13-/m1/s1
InChIKeyWOLCIEXYSMVVFY-CYBMUJFWSA-N
XLogP2.58
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-propionyl-1H-pyrrole-2-carboxylate
CID 40148016
methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate
CID 1489179
methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate
CID 4207476
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4283739
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
ethyl 3,5-dimethyl-4-((pyridin-2-ylmethyl)carbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702
ethyl 4-({[4-(dimethylamino)phenyl]amino}carbonyl)-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3237746
ethyl 1,3,5-trimethyl-4-{[(pyridin-3-ylmethyl)amino]carbonyl}-1H-pyrrole-2-carboxylate
CID 3242268
ethyl 1,3,5-trimethyl-4-{[(2-phenylethyl)amino]carbonyl}-1H-pyrrole-2-carboxylate
CID 4165367
(4-Tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
CID 2111915
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629246

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (CID 99592075) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is C=C(C)[C@@H]1CC=C(COC(=O)c2cc(C(N)=O)cn2C)CC1.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The InChIKey is WOLCIEXYSMVVFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(2)13-6-4-12(5-7-13)10-22-17(21)15-8-14(16(18)20)9-19(15)3/h4,8-9,13H,1,5-7,10H2,2-3H3,(H2,18,20)/t13-/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 99592075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).