(4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one

C16H21NO3 — CID 11161687

IUPAC(4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCC[C@H](C)CC(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-3-7-12(2)10-15(18)17-14(11-20-16(17)19)13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyNFJIPEWPXRHZIG-GXTWGEPZSA-N
MW275.35 g/mol
LogP3.53
Rot. Bonds5

About (4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 11161687) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID11161687
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCC[C@H](C)CC(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-3-7-12(2)10-15(18)17-14(11-20-16(17)19)13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyNFJIPEWPXRHZIG-GXTWGEPZSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-Benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 2733696
Methyl 2-phenyl-2-(pyrrolidin-1-yl)acetate
CID 22449911
(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
CID 5459717
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2368876
2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
4-Benzyl-3-propionyl-1,3-oxazolidine
CID 11842098
(4S)-3-[(2E)-But-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 5469245
(S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
CID 735929
Locostatin
CID 5702600

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 11161687) is (4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one is CCC[C@H](C)CC(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is NFJIPEWPXRHZIG-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-7-12(2)10-15(18)17-14(11-20-16(17)19)13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 275.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11161687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).