1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one

C13H19NO — CID 71018216

IUPAC1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CC[C@H](C2=CC=CCC2)N1
InChIInChI=1S/C13H19NO/c1-2-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-4,6,11-12,14H,2,5,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyRQVMQZFPVPSEKN-NEPJUHHUSA-N
MW205.30 g/mol
LogP2.36
Rot. Bonds3

About 1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one

1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one (PubChem CID 71018216) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one
PubChem CID71018216
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CC[C@H](C2=CC=CCC2)N1
InChIInChI=1S/C13H19NO/c1-2-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-4,6,11-12,14H,2,5,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyRQVMQZFPVPSEKN-NEPJUHHUSA-N
XLogP2.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one (CID 71018216) is 1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one is CCC(=O)[C@@H]1CC[C@H](C2=CC=CCC2)N1.
What is the InChIKey of 1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one?
The InChIKey is RQVMQZFPVPSEKN-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-4,6,11-12,14H,2,5,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of 1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one?
1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 71018216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).