(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid

C28H29NO5 — CID 177373868

IUPAC(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C28H29NO5/c1-19-23(20-9-4-3-5-10-20)11-8-12-24(19)28(32)34-22-15-14-21(26(17-22)33-2)18-29-16-7-6-13-25(29)27(30)31/h3-5,8-12,14-15,17,25H,6-7,13,16,18H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyFCGXXHYWLZODFZ-VWLOTQADSA-N
MW459.54 g/mol
LogP5.33
Rot. Bonds7

About (2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 177373868) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid
PubChem CID177373868
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C28H29NO5/c1-19-23(20-9-4-3-5-10-20)11-8-12-24(19)28(32)34-22-15-14-21(26(17-22)33-2)18-29-16-7-6-13-25(29)27(30)31/h3-5,8-12,14-15,17,25H,6-7,13,16,18H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyFCGXXHYWLZODFZ-VWLOTQADSA-N
XLogP5.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036642
1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291055
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998216
1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036450
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
1-[(2-amino-3-methoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid
CID 69177483
(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005386
(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 147075376
(2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 147796151
1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 150780569
(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 146301661

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid (CID 177373868) is (2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid is COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is FCGXXHYWLZODFZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29NO5/c1-19-23(20-9-4-3-5-10-20)11-8-12-24(19)28(32)34-22-15-14-21(26(17-22)33-2)18-29-16-7-6-13-25(29)27(30)31/h3-5,8-12,14-15,17,25H,6-7,13,16,18H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 177373868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).