(3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid

C23H18ClFN2O4 — CID 26371547

IUPAC(3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1)[C@@H]1[C@H](C(=O)O)ON(c2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClFN2O4/c24-15-8-6-14(7-9-15)20-19(22(28)26-17-12-10-16(25)11-13-17)21(23(29)30)31-27(20)18-4-2-1-3-5-18/h1-13,19-21H,(H,26,28)(H,29,30)/t19-,20-,21+/m0/s1
InChIKeyQIFMAUWREVQIHK-PCCBWWKXSA-N
MW440.86 g/mol
LogP4.68
Rot. Bonds5

About (3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid

(3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid (PubChem CID 26371547) has the molecular formula C23H18ClFN2O4 and a molecular weight of 440.86 g/mol. Its IUPAC name is (3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid
PubChem CID26371547
Molecular FormulaC23H18ClFN2O4
Molecular Weight440.86 g/mol
Exact Mass440.09
IUPAC Name(3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1)[C@@H]1[C@H](C(=O)O)ON(c2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClFN2O4/c24-15-8-6-14(7-9-15)20-19(22(28)26-17-12-10-16(25)11-13-17)21(23(29)30)31-27(20)18-4-2-1-3-5-18/h1-13,19-21H,(H,26,28)(H,29,30)/t19-,20-,21+/m0/s1
InChIKeyQIFMAUWREVQIHK-PCCBWWKXSA-N
XLogP4.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S,5R)-4-[(4-fluorophenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylic acid
CID 7353086
(3S,4S,5R)-4-[(4-chlorophenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylic acid
CID 51505881
(3S,4S,5S)-4-[(4-ethoxyphenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylic acid
CID 26370580
(1S,2S,3S,5R,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(4-fluorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid
CID 124780142
(1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(4-fluorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid
CID 124780145
(3R,4R,5S)-4-[(4-methoxyphenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylate
CID 11898975
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
(3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2021002
[4-[(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 100819128

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid?
The IUPAC name of (3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid (CID 26371547) is (3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid?
The canonical SMILES for (3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid is O=C(Nc1ccc(F)cc1)[C@@H]1[C@H](C(=O)O)ON(c2ccccc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid?
The InChIKey is QIFMAUWREVQIHK-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H18ClFN2O4/c24-15-8-6-14(7-9-15)20-19(22(28)26-17-12-10-16(25)11-13-17)21(23(29)30)31-27(20)18-4-2-1-3-5-18/h1-13,19-21H,(H,26,28)(H,29,30)/t19-,20-,21+/m0/s1.
What are the key properties of (3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid?
(3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid has a molecular weight of 440.86 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 26371547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).