(3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one

C14H21NO2 — CID 95048845

IUPAC(3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one
SMILESCC[C@@H](OC)[C@H](NCc1ccccc1)C(C)=O
InChIInChI=1S/C14H21NO2/c1-4-13(17-3)14(11(2)16)15-10-12-8-6-5-7-9-12/h5-9,13-15H,4,10H2,1-3H3/t13-,14-/m1/s1
InChIKeyLQQHPKCCORAZML-ZIAGYGMSSA-N
MW235.33 g/mol
LogP2.16
Rot. Bonds7

About (3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one

(3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one (PubChem CID 95048845) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one
PubChem CID95048845
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one
SMILESCC[C@@H](OC)[C@H](NCc1ccccc1)C(C)=O
InChIInChI=1S/C14H21NO2/c1-4-13(17-3)14(11(2)16)15-10-12-8-6-5-7-9-12/h5-9,13-15H,4,10H2,1-3H3/t13-,14-/m1/s1
InChIKeyLQQHPKCCORAZML-ZIAGYGMSSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
2-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 174601955
dimethyl 2-(benzylamino)propanedioate
CID 562185
(benzylamino)-methoxymethanol
CID 154551883
4-(benzylamino)hexan-2-one;ethane
CID 143219949
(2S)-2-(benzylamino)butanamide
CID 131998527
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
CID 102042242
N-[(4S)-4-methyl-2-oxohexan-3-yl]-2-phenylacetamide
CID 142272492
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
3-methyl-2-[(4-phenylphenyl)methylamino]pentanamide
CID 77328442

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one?
The IUPAC name of (3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one (CID 95048845) is (3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one.
What is the SMILES notation for (3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one?
The canonical SMILES for (3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one is CC[C@@H](OC)[C@H](NCc1ccccc1)C(C)=O.
What is the InChIKey of (3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one?
The InChIKey is LQQHPKCCORAZML-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-13(17-3)14(11(2)16)15-10-12-8-6-5-7-9-12/h5-9,13-15H,4,10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one?
(3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one has a molecular weight of 235.33 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one is sourced from PubChem (CID 95048845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).