2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile

C18H28N2O — CID 38029996

IUPAC2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C18H28N2O/c1-13(2)17-11-16(14(3)10-15(17)6-7-19)12-18(21)20-8-4-5-9-20/h10,13,15-17H,4-6,8-9,11-12H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyDJDKQZNQUQLNPX-IKGGRYGDSA-N
MW288.44 g/mol
LogP3.77
Rot. Bonds4

About 2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile

2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (PubChem CID 38029996) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
PubChem CID38029996
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C18H28N2O/c1-13(2)17-11-16(14(3)10-15(17)6-7-19)12-18(21)20-8-4-5-9-20/h10,13,15-17H,4-6,8-9,11-12H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyDJDKQZNQUQLNPX-IKGGRYGDSA-N
XLogP3.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
CID 38029853
2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
CID 38029957
2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
CID 38029966
7,9-Dimethyl-6-hexadecenoic acid pyrrolidide
CID 73835834
9-Methyl-11-hexadecenoic acid pyrrolidide
CID 129726335
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide
CID 38029890
Pyrrolidine, 1-(1-oxo-14-methyl-8-hexadecenyl)-
CID 5370365
1,3-diethyl-4-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methyl]pyrrolidin-2-one
CID 19987411
3-ethyl-1-methyl-4-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methyl]pyrrolidin-2-one
CID 19987462
3-cyano-N,N-diethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 53903443
1-[3-(Cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile
CID 57021134
3-Oxo-3-(4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)propanenitrile
CID 58691715

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (CID 38029996) is 2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1.
What is the InChIKey of 2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The InChIKey is DJDKQZNQUQLNPX-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13(2)17-11-16(14(3)10-15(17)6-7-19)12-18(21)20-8-4-5-9-20/h10,13,15-17H,4-6,8-9,11-12H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of 2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile has a molecular weight of 288.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is sourced from PubChem (CID 38029996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).