(4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C14H24ClNO4 — CID 11688093

IUPAC(4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)CCCCCl
InChIInChI=1S/C14H24ClNO4/c1-9(2)11-8-20-14(19)16(11)13(18)10(3)12(17)6-4-5-7-15/h9-12,17H,4-8H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyJZWOIXVJYMJDTJ-QJPTWQEYSA-N
MW305.80 g/mol
LogP2.40
Rot. Bonds7

About (4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11688093) has the molecular formula C14H24ClNO4 and a molecular weight of 305.80 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11688093
Molecular FormulaC14H24ClNO4
Molecular Weight305.80 g/mol
Exact Mass305.14
IUPAC Name(4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)CCCCCl
InChIInChI=1S/C14H24ClNO4/c1-9(2)11-8-20-14(19)16(11)13(18)10(3)12(17)6-4-5-7-15/h9-12,17H,4-8H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyJZWOIXVJYMJDTJ-QJPTWQEYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11688093) is (4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)CCCCCl.
What is the InChIKey of (4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is JZWOIXVJYMJDTJ-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H24ClNO4/c1-9(2)11-8-20-14(19)16(11)13(18)10(3)12(17)6-4-5-7-15/h9-12,17H,4-8H2,1-3H3/t10-,11+,12+/m0/s1.
What are the key properties of (4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 305.80 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R)-7-chloro-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11688093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).