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

C17H14N2O2 — CID 140783510

IUPAC(4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]c1ccc(N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C17H14N2O2/c1-18-14-7-9-15(10-8-14)19-16(12-21-17(19)20)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2/t16-/m0/s1
InChIKeyPLBNTMVUZSZANB-INIZCTEOSA-N
MW278.31 g/mol
LogP3.81
Rot. Bonds3

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

(4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one (PubChem CID 140783510) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one
PubChem CID140783510
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]c1ccc(N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C17H14N2O2/c1-18-14-7-9-15(10-8-14)19-16(12-21-17(19)20)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2/t16-/m0/s1
InChIKeyPLBNTMVUZSZANB-INIZCTEOSA-N
XLogP3.81
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
CID 14836208
4-[[6-[(2-oxo-3-phenyl-1,3-oxazolidin-4-yl)methyl]-2-pyridinyl]methyl]-3-phenyl-1,3-oxazolidin-2-one
CID 102099888
(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbaldehyde
CID 10774601
4-benzyl-3-(1H-indol-2-yl)-1,3-oxazolidin-2-one
CID 135053461
(4S)-4-benzyl-3-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 26790195
(4-benzyl-2-oxo-1,3-oxazolidin-3-yl) propanoate
CID 175019030
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)acetic acid
CID 82372064
(4S)-4-benzyl-3-propyl-1,3-oxazolidin-2-one
CID 155294169
4-(2-oxo-5-phenylpentyl)-3-phenyl-1,3-oxazolidin-2-one
CID 102176165
(4S)-4-benzyl-3-tert-butylsulfanyl-1,3-oxazolidin-2-one
CID 15668312
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one (CID 140783510) is (4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one is [C-]#[N+]c1ccc(N2C(=O)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one?
The InChIKey is PLBNTMVUZSZANB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-18-14-7-9-15(10-8-14)19-16(12-21-17(19)20)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2/t16-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one has a molecular weight of 278.31 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(4-isocyanophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 140783510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).