(4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid

C22H25NO6 — CID 11165464

IUPAC(4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1ccc(C2O[C@@H](C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1
InChIKeyMSVWUXLRSKRKFZ-PAMZHZACSA-N
MW399.44 g/mol
LogP4.16
Rot. Bonds4

About (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid

(4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 11165464) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
PubChem CID11165464
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1ccc(C2O[C@@H](C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1
InChIKeyMSVWUXLRSKRKFZ-PAMZHZACSA-N
XLogP4.16
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Ethoxyphenyl)-3-[(phenoxyacetyl)amino]propanoic acid
CID 3237068
(3R,5S)-5-(2-ethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080115
(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-hydroxypyrrolidin-2-one
CID 69081861
(3R,5S)-5-(6-ethoxy-2,3-difluorophenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082240
(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082279
(3R,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082712
(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083541
(3R,5S)-5-(2-ethoxy-4,6-difluorophenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69085183
(3S,5S)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69085307
(2R)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid
CID 118727505
(2S)-2-hydroxy-2-[(2R)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]pyrrolidin-2-yl]acetic acid
CID 118727506
3-(4-Methoxyphenyl)-3-[(phenoxyacetyl)amino]propanoic acid
CID 3241985

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid (CID 11165464) is (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid is COc1ccc(C2O[C@@H](C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is MSVWUXLRSKRKFZ-PAMZHZACSA-N. The full InChI is InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1.
What are the key properties of (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
(4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 399.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 11165464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).