[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone

C12H17NO — CID 89023986

IUPAC[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1C=CC(C(=O)N2CCCC2)=CC1
InChIInChI=1S/C12H17NO/c1-10-4-6-11(7-5-10)12(14)13-8-2-3-9-13/h4,6-7,10H,2-3,5,8-9H2,1H3/t10-/m1/s1
InChIKeyKCZHOSMIIRNQIS-SNVBAGLBSA-N
MW191.27 g/mol
LogP2.13
Rot. Bonds1

About [(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone

[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 89023986) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is [(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID89023986
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1C=CC(C(=O)N2CCCC2)=CC1
InChIInChI=1S/C12H17NO/c1-10-4-6-11(7-5-10)12(14)13-8-2-3-9-13/h4,6-7,10H,2-3,5,8-9H2,1H3/t10-/m1/s1
InChIKeyKCZHOSMIIRNQIS-SNVBAGLBSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone (CID 89023986) is [(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone is C[C@@H]1C=CC(C(=O)N2CCCC2)=CC1.
What is the InChIKey of [(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KCZHOSMIIRNQIS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO/c1-10-4-6-11(7-5-10)12(14)13-8-2-3-9-13/h4,6-7,10H,2-3,5,8-9H2,1H3/t10-/m1/s1.
What are the key properties of [(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone?
[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 191.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 89023986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).