(4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one

C14H13NO3 — CID 10243489

IUPAC(4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one
SMILESCC#CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H13NO3/c1-2-6-13(16)15-12(10-18-14(15)17)9-11-7-4-3-5-8-11/h3-5,7-8,12H,9-10H2,1H3/t12-/m0/s1
InChIKeyFPPAFDSFLCXNFZ-LBPRGKRZSA-N
MW243.26 g/mol
LogP1.60
Rot. Bonds2

About (4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one (PubChem CID 10243489) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one
PubChem CID10243489
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one
SMILESCC#CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H13NO3/c1-2-6-13(16)15-12(10-18-14(15)17)9-11-7-4-3-5-8-11/h3-5,7-8,12H,9-10H2,1H3/t12-/m0/s1
InChIKeyFPPAFDSFLCXNFZ-LBPRGKRZSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one
CID 135041190
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one
CID 10594880
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4R)-4-benzyl-3-(2-benzylbut-2-enoyl)-1,3-oxazolidin-2-one
CID 91236625
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one (CID 10243489) is (4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one is CC#CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one?
The InChIKey is FPPAFDSFLCXNFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13NO3/c1-2-6-13(16)15-12(10-18-14(15)17)9-11-7-4-3-5-8-11/h3-5,7-8,12H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one has a molecular weight of 243.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10243489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).