4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid

C31H32ClN3O6 — CID 91319221

IUPAC4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid
SMILESCC1=C(CCOc2ccc(CN3CCN(C(=O)Oc4ccc(Cl)cc4)CC3C(=O)O)cc2)NC(c2ccccc2)O1
InChIInChI=1S/C31H32ClN3O6/c1-21-27(33-29(40-21)23-5-3-2-4-6-23)15-18-39-25-11-7-22(8-12-25)19-34-16-17-35(20-28(34)30(36)37)31(38)41-26-13-9-24(32)10-14-26/h2-14,28-29,33H,15-20H2,1H3,(H,36,37)
InChIKeyFWZVGXIJGXETOL-UHFFFAOYSA-N
MW578.07 g/mol
LogP5.43
Rot. Bonds9

About 4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid

4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid (PubChem CID 91319221) has the molecular formula C31H32ClN3O6 and a molecular weight of 578.07 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid
PubChem CID91319221
Molecular FormulaC31H32ClN3O6
Molecular Weight578.07 g/mol
Exact Mass577.20
IUPAC Name4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid
SMILESCC1=C(CCOc2ccc(CN3CCN(C(=O)Oc4ccc(Cl)cc4)CC3C(=O)O)cc2)NC(c2ccccc2)O1
InChIInChI=1S/C31H32ClN3O6/c1-21-27(33-29(40-21)23-5-3-2-4-6-23)15-18-39-25-11-7-22(8-12-25)19-34-16-17-35(20-28(34)30(36)37)31(38)41-26-13-9-24(32)10-14-26/h2-14,28-29,33H,15-20H2,1H3,(H,36,37)
InChIKeyFWZVGXIJGXETOL-UHFFFAOYSA-N
XLogP5.43
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.07
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036587
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440397
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
(2R)-1-[[4-[2-(2-phenyl-5-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171238
(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440407
1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 58977671
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92924493
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
(4R)-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172957
methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 69199437
(2R)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59440959

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid (CID 91319221) is 4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid is CC1=C(CCOc2ccc(CN3CCN(C(=O)Oc4ccc(Cl)cc4)CC3C(=O)O)cc2)NC(c2ccccc2)O1.
What is the InChIKey of 4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid?
The InChIKey is FWZVGXIJGXETOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O6/c1-21-27(33-29(40-21)23-5-3-2-4-6-23)15-18-39-25-11-7-22(8-12-25)19-34-16-17-35(20-28(34)30(36)37)31(38)41-26-13-9-24(32)10-14-26/h2-14,28-29,33H,15-20H2,1H3,(H,36,37).
What are the key properties of 4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid?
4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid has a molecular weight of 578.07 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)carbonyl-1-[[4-[2-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 91319221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).