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

C17H22N2O3 — CID 102559492

IUPAC(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESC=C(C)C1CC=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)
InChIKeyWOLCIEXYSMVVFY-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.58
Rot. Bonds5

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

(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (PubChem CID 102559492) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
PubChem CID102559492
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESC=C(C)C1CC=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)
InChIKeyWOLCIEXYSMVVFY-UHFFFAOYSA-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'}

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Related Compounds

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 99592075
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate
CID 101152308
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl cyclohexanecarboxylate
CID 134301847
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 1-[(3R)-oxolan-3-yl]triazole-4-carboxylate
CID 99859464
4-chlorobenzoyl chloride;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol;[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate
CID 157108843
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite
CID 162522511
[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
CID 71466878
(4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 75378891
2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl prop-2-enoate
CID 102248268
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 167865934
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 71971776
[2-(cyclopropylamino)-2-oxoethyl] 4-acetyl-1-methylpyrrole-2-carboxylate
CID 27188579

Frequently Asked Questions

What is the IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (CID 102559492) is (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is C=C(C)C1CC=C(COC(=O)c2cc(C(N)=O)cn2C)CC1.
What is the InChIKey of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The InChIKey is WOLCIEXYSMVVFY-UHFFFAOYSA-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).
What are the key properties of (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
(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 (4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 102559492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).