(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one

C20H35NO2 — CID 10496025

IUPAC(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)=CCCC[C@]1(CO)CCC[C@H]1[C@H](C)C(=O)N1CCCC1
InChIInChI=1S/C20H35NO2/c1-16(2)9-4-5-11-20(15-22)12-8-10-18(20)17(3)19(23)21-13-6-7-14-21/h9,17-18,22H,4-8,10-15H2,1-3H3/t17-,18-,20+/m0/s1
InChIKeyLPQQQNSXOSCDCQ-CMKODMSKSA-N
MW321.50 g/mol
LogP4.16
Rot. Bonds7

About (2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 10496025) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is (2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID10496025
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Name(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)=CCCC[C@]1(CO)CCC[C@H]1[C@H](C)C(=O)N1CCCC1
InChIInChI=1S/C20H35NO2/c1-16(2)9-4-5-11-20(15-22)12-8-10-18(20)17(3)19(23)21-13-6-7-14-21/h9,17-18,22H,4-8,10-15H2,1-3H3/t17-,18-,20+/m0/s1
InChIKeyLPQQQNSXOSCDCQ-CMKODMSKSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1S,2S)-2-[(E)-hex-4-enyl]-2-(hydroxymethyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one
CID 10494966
(2S)-2-[(1S,2S)-2-[(Z)-hex-4-enyl]-2-(hydroxymethyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one
CID 10542784
trans-methyl (1S,2S)-1-[(Z)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10616800
trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10664541
(2S)-2-[(1S,2S)-2-(hydroxymethyl)-2-pent-4-enylcyclopentyl]-1-pyrrolidin-1-ylpropan-1-one
CID 10685152
trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10760260
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-pyrrolidin-1-ylethanone
CID 38030183
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-pyrrolidin-1-ylethanone
CID 85500850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one (CID 10496025) is (2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one is CC(C)=CCCC[C@]1(CO)CCC[C@H]1[C@H](C)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is LPQQQNSXOSCDCQ-CMKODMSKSA-N. The full InChI is InChI=1S/C20H35NO2/c1-16(2)9-4-5-11-20(15-22)12-8-10-18(20)17(3)19(23)21-13-6-7-14-21/h9,17-18,22H,4-8,10-15H2,1-3H3/t17-,18-,20+/m0/s1.
What are the key properties of (2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 321.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 10496025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).