(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one

C15H21NO — CID 14813890

IUPAC(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one
SMILESC[C@@H]1CCCCN([C@H](C)c2ccccc2)C1=O
InChIInChI=1S/C15H21NO/c1-12-8-6-7-11-16(15(12)17)13(2)14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3/t12-,13-/m1/s1
InChIKeyHBAZQBDKVNZRDP-CHWSQXEVSA-N
MW231.34 g/mol
LogP3.40
Rot. Bonds2

About (3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one

(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one (PubChem CID 14813890) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one
PubChem CID14813890
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one
SMILESC[C@@H]1CCCCN([C@H](C)c2ccccc2)C1=O
InChIInChI=1S/C15H21NO/c1-12-8-6-7-11-16(15(12)17)13(2)14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3/t12-,13-/m1/s1
InChIKeyHBAZQBDKVNZRDP-CHWSQXEVSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
(3R)-3-amino-1-(1-phenylethyl)azepan-2-one
CID 154443959
2-(1-phenylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929079
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118420929
3,4,4-trimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 70991873
[1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium
CID 10738008
3-[1-(2-methylphenyl)ethyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 11695230
3-[(2-methylphenyl)methyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 11716286
3-[(2,6-dimethylphenyl)methyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 11645209
(3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741151
(3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde
CID 87729537

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one?
The IUPAC name of (3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one (CID 14813890) is (3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one.
What is the SMILES notation for (3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one?
The canonical SMILES for (3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one is C[C@@H]1CCCCN([C@H](C)c2ccccc2)C1=O.
What is the InChIKey of (3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one?
The InChIKey is HBAZQBDKVNZRDP-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21NO/c1-12-8-6-7-11-16(15(12)17)13(2)14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one?
(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one has a molecular weight of 231.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one is sourced from PubChem (CID 14813890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).