(3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide

C18H16N2O2 — CID 154648413

IUPAC(3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide
SMILESC#Cc1cccc(NC(=O)N2OCC[C@H]2c2ccccc2)c1
InChIInChI=1S/C18H16N2O2/c1-2-14-7-6-10-16(13-14)19-18(21)20-17(11-12-22-20)15-8-4-3-5-9-15/h1,3-10,13,17H,11-12H2,(H,19,21)/t17-/m0/s1
InChIKeyGRHZRCCWTJDQNI-KRWDZBQOSA-N
MW292.34 g/mol
LogP3.58
Rot. Bonds2

About (3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide

(3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide (PubChem CID 154648413) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide
PubChem CID154648413
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide
SMILESC#Cc1cccc(NC(=O)N2OCC[C@H]2c2ccccc2)c1
InChIInChI=1S/C18H16N2O2/c1-2-14-7-6-10-16(13-14)19-18(21)20-17(11-12-22-20)15-8-4-3-5-9-15/h1,3-10,13,17H,11-12H2,(H,19,21)/t17-/m0/s1
InChIKeyGRHZRCCWTJDQNI-KRWDZBQOSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,3-diphenyl-1,2-oxazolidine-2-carboxamide
CID 154595659
(3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
CID 162443887
(3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide
CID 162443899
(3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
CID 162443961
2-(4-chlorophenyl)-N-(3-ethynylphenyl)morpholine-4-carboxamide
CID 87035094
(1R,4R)-3-[(3-ethynylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 24987817
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-ethynylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46446482
2-ethyl-N-(3-ethynylphenyl)oxolane-3-carboxamide
CID 114104398
1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597765
N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide
CID 47176741
2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid
CID 62697749

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide?
The IUPAC name of (3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide (CID 154648413) is (3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide.
What is the SMILES notation for (3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide?
The canonical SMILES for (3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide is C#Cc1cccc(NC(=O)N2OCC[C@H]2c2ccccc2)c1.
What is the InChIKey of (3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide?
The InChIKey is GRHZRCCWTJDQNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-2-14-7-6-10-16(13-14)19-18(21)20-17(11-12-22-20)15-8-4-3-5-9-15/h1,3-10,13,17H,11-12H2,(H,19,21)/t17-/m0/s1.
What are the key properties of (3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide?
(3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 154648413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).