(4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid

C20H21NO5 — CID 22855283

IUPAC(4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid
SMILESCC1(C)O[C@@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-20(2)21(19(24)25-13-14-9-5-3-6-10-14)16(17(26-20)18(22)23)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyQRCNXIMKDJYQPW-DLBZAZTESA-N
MW355.39 g/mol
LogP3.59
Rot. Bonds4

About (4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid

(4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 22855283) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid
PubChem CID22855283
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid
SMILESCC1(C)O[C@@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-20(2)21(19(24)25-13-14-9-5-3-6-10-14)16(17(26-20)18(22)23)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyQRCNXIMKDJYQPW-DLBZAZTESA-N
XLogP3.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-3-pyrrolidinyl hydroxy(diphenyl)acetate
CID 380023
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
1-Benzylpyrrolidin-3-yl cyclopentyl(hydroxy)phenylacetate
CID 58773
(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
COX inhibitor, 8
CID 11021865
[(7S,8R)-7-(2-hydroxy-2-phenylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-phenylbutanoate
CID 44284782
methyl (E)-2-[[(3S,4R)-3-methoxy-2-oxo-4-phenylazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134142180
(2R,3S)-3-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
CID 171343608
(2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
CID 171356923
Pithohirolide
CID 170989290
(4S,5R)-3-(tert-Butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 11165464
3-Benzyl-5-phenyl-oxazolidine-2,4-dione
CID 272805

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid (CID 22855283) is (4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid is CC1(C)O[C@@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of (4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is QRCNXIMKDJYQPW-DLBZAZTESA-N. The full InChI is InChI=1S/C20H21NO5/c1-20(2)21(19(24)25-13-14-9-5-3-6-10-14)16(17(26-20)18(22)23)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3,(H,22,23)/t16-,17+/m0/s1.
What are the key properties of (4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid?
(4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2-dimethyl-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 22855283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).