(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one

C13H23NO — CID 59615868

IUPAC(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
SMILESCC(C)C(=O)[C@@H](CC1=NCCC1)C(C)C
InChIInChI=1S/C13H23NO/c1-9(2)12(13(15)10(3)4)8-11-6-5-7-14-11/h9-10,12H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyIFRXBMRSDHRKKE-LBPRGKRZSA-N
MW209.33 g/mol
LogP3.11
Rot. Bonds5

About (4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one

(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one (PubChem CID 59615868) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
PubChem CID59615868
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
SMILESCC(C)C(=O)[C@@H](CC1=NCCC1)C(C)C
InChIInChI=1S/C13H23NO/c1-9(2)12(13(15)10(3)4)8-11-6-5-7-14-11/h9-10,12H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyIFRXBMRSDHRKKE-LBPRGKRZSA-N
XLogP3.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Azacyclotridec-1-EN-2-YL)-1-cyclohexanone
CID 4096510
N-(2-Acetylcyclopentylidene)cyclohexylamine
CID 610112
Azabicyclo[4,3,0]nonen-8-one
CID 129696945
7-methyl-3,4,5,5a,6,7-hexahydro-2H-cyclopenta[b]azepin-8-one
CID 91252181
1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one
CID 135075822
N-(2-Acetylcyclohexylidene)cyclohexylamine
CID 539371
2-Acetyl-3-methyl-3,4,5,6-tetrahydropyridine
CID 566018
2-Butyl-1-azaspiro[4.4]non-1-en-4-one
CID 29922470
2-(3,4-dihydro-2H-pyrrol-5-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 54064170
5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
CID 54180103
1-(6-butyl-2,4,4-trimethyl-3,5-dihydro-2H-pyridin-5-yl)ethanone
CID 54291385
1-(4,4-dimethyl-3,5-dihydro-2H-pyridin-6-yl)propan-1-one
CID 54399934

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one?
The IUPAC name of (4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one (CID 59615868) is (4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one.
What is the SMILES notation for (4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one?
The canonical SMILES for (4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one is CC(C)C(=O)[C@@H](CC1=NCCC1)C(C)C.
What is the InChIKey of (4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one?
The InChIKey is IFRXBMRSDHRKKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23NO/c1-9(2)12(13(15)10(3)4)8-11-6-5-7-14-11/h9-10,12H,5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of (4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one?
(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one has a molecular weight of 209.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one is sourced from PubChem (CID 59615868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).