(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid

C27H28N2O5 — CID 150565018

IUPAC(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C27H28N2O5/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-34-26-14-13-20(16-25(26)29(32)33)17-28-15-6-5-12-24(28)27(30)31/h2-4,7-11,13-14,16,24H,5-6,12,15,17-18H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyIKQOAWNRZATEOX-DEOSSOPVSA-N
MW460.53 g/mol
LogP5.59
Rot. Bonds8

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

(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 150565018) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid
PubChem CID150565018
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C27H28N2O5/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-34-26-14-13-20(16-25(26)29(32)33)17-28-15-6-5-12-24(28)27(30)31/h2-4,7-11,13-14,16,24H,5-6,12,15,17-18H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyIKQOAWNRZATEOX-DEOSSOPVSA-N
XLogP5.59
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid (CID 150565018) is (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is IKQOAWNRZATEOX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-34-26-14-13-20(16-25(26)29(32)33)17-28-15-6-5-12-24(28)27(30)31/h2-4,7-11,13-14,16,24H,5-6,12,15,17-18H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 150565018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).