(4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one

C12H23NO — CID 169219250

IUPAC(4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one
SMILESCC(C)[C@@H](C)CCC(=O)N1CCCC1
InChIInChI=1S/C12H23NO/c1-10(2)11(3)6-7-12(14)13-8-4-5-9-13/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyMAZKGTWVLIJRQS-NSHDSACASA-N
MW197.32 g/mol
LogP2.68
Rot. Bonds4

About (4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one

(4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one (PubChem CID 169219250) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one.

Molecular Properties

Compound Name(4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one
PubChem CID169219250
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one
SMILESCC(C)[C@@H](C)CCC(=O)N1CCCC1
InChIInChI=1S/C12H23NO/c1-10(2)11(3)6-7-12(14)13-8-4-5-9-13/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyMAZKGTWVLIJRQS-NSHDSACASA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one?
The IUPAC name of (4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one (CID 169219250) is (4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one.
What is the SMILES notation for (4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one?
The canonical SMILES for (4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one is CC(C)[C@@H](C)CCC(=O)N1CCCC1.
What is the InChIKey of (4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one?
The InChIKey is MAZKGTWVLIJRQS-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)11(3)6-7-12(14)13-8-4-5-9-13/h10-11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one?
(4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5-dimethyl-1-pyrrolidin-1-ylhexan-1-one is sourced from PubChem (CID 169219250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).