4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid

C23H25NO6 — CID 159999054

IUPAC4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid
SMILESC[C@H](CC[C@H]1CN([C@@H](C)c2ccc(OC=O)cc2)C(=O)O1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H25NO6/c1-15(17-4-6-19(7-5-17)22(26)27)3-10-21-13-24(23(28)30-21)16(2)18-8-11-20(12-9-18)29-14-25/h4-9,11-12,14-16,21H,3,10,13H2,1-2H3,(H,26,27)/t15-,16+,21+/m1/s1
InChIKeyNLIRRKZYWZPZJP-XFQAVAEZSA-N
MW411.45 g/mol
LogP4.39
Rot. Bonds9

About 4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid

4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid (PubChem CID 159999054) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid
PubChem CID159999054
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid
SMILESC[C@H](CC[C@H]1CN([C@@H](C)c2ccc(OC=O)cc2)C(=O)O1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H25NO6/c1-15(17-4-6-19(7-5-17)22(26)27)3-10-21-13-24(23(28)30-21)16(2)18-8-11-20(12-9-18)29-14-25/h4-9,11-12,14-16,21H,3,10,13H2,1-2H3,(H,26,27)/t15-,16+,21+/m1/s1
InChIKeyNLIRRKZYWZPZJP-XFQAVAEZSA-N
XLogP4.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010573
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010576
2-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-5''-(carboxymethyl)-2''-methoxybiphenyl-4-carboxylic acid
CID 44159058
2-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 44205512
2-[3-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]-4-methoxyphenyl]acetic acid
CID 44205513
2-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44205724
[4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 44275534
4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-N-methyl-N-propan-2-ylbenzamide
CID 44275543
[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-[4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methanone
CID 44275562
N,N-diethyl-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]benzamide
CID 44275637
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-2-carboxylic acid
CID 25010574

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid (CID 159999054) is 4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid is C[C@H](CC[C@H]1CN([C@@H](C)c2ccc(OC=O)cc2)C(=O)O1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid?
The InChIKey is NLIRRKZYWZPZJP-XFQAVAEZSA-N. The full InChI is InChI=1S/C23H25NO6/c1-15(17-4-6-19(7-5-17)22(26)27)3-10-21-13-24(23(28)30-21)16(2)18-8-11-20(12-9-18)29-14-25/h4-9,11-12,14-16,21H,3,10,13H2,1-2H3,(H,26,27)/t15-,16+,21+/m1/s1.
What are the key properties of 4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid?
4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid has a molecular weight of 411.45 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid is sourced from PubChem (CID 159999054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).