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

C13H23NO3 — CID 11615658

IUPAC(4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCC[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-7-10(4)12(15)14-11(9(2)3)8-17-13(14)16/h9-11H,5-8H2,1-4H3/t10-,11+/m0/s1
InChIKeyPRMQKAVJYJDTHG-WDEREUQCSA-N
MW241.33 g/mol
LogP2.82
Rot. Bonds5

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

(4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11615658) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11615658
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCC[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-7-10(4)12(15)14-11(9(2)3)8-17-13(14)16/h9-11H,5-8H2,1-4H3/t10-,11+/m0/s1
InChIKeyPRMQKAVJYJDTHG-WDEREUQCSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11615658) is (4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCCC[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PRMQKAVJYJDTHG-WDEREUQCSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-6-7-10(4)12(15)14-11(9(2)3)8-17-13(14)16/h9-11H,5-8H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of (4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 241.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11615658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).