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

C27H29NO4 — CID 162661200

IUPAC(2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2)cccc1-c1ccccc1
InChIInChI=1S/C27H29NO4/c1-31-26-22(10-7-11-24(26)21-8-3-2-4-9-21)19-32-23-15-13-20(14-16-23)18-28-17-6-5-12-25(28)27(29)30/h2-4,7-11,13-16,25H,5-6,12,17-19H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyCAIZAFYYUWMLDC-VWLOTQADSA-N
MW431.53 g/mol
LogP5.38
Rot. Bonds8

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

(2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 162661200) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID162661200
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2)cccc1-c1ccccc1
InChIInChI=1S/C27H29NO4/c1-31-26-22(10-7-11-24(26)21-8-3-2-4-9-21)19-32-23-15-13-20(14-16-23)18-28-17-6-5-12-25(28)27(29)30/h2-4,7-11,13-16,25H,5-6,12,17-19H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyCAIZAFYYUWMLDC-VWLOTQADSA-N
XLogP5.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 117941742
CID 117941742
CID 91663303
CID 91663303
CID 117942007
CID 117942007
CID 9937936
CID 9937936
CID 44205512
CID 44205512
CID 44404954
CID 44404954
CID 52933065
CID 52933065
CID 52933306
CID 52933306
CID 117941755
CID 117941755
CID 117941825
CID 117941825
CID 121452782
CID 121452782
CID 162661056
CID 162661056

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 162661200) is (2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is COc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2)cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is CAIZAFYYUWMLDC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29NO4/c1-31-26-22(10-7-11-24(26)21-8-3-2-4-9-21)19-32-23-15-13-20(14-16-23)18-28-17-6-5-12-25(28)27(29)30/h2-4,7-11,13-16,25H,5-6,12,17-19H2,1H3,(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 162661200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).