4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid

C32H31NO6 — CID 22128162

IUPAC4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cccc(C2CCN(C(=O)O)CC2OCc2cc(OCc3ccccc3)c3ccccc3c2)c1
InChIInChI=1S/C32H31NO6/c1-37-31(34)26-12-7-11-25(18-26)28-14-15-33(32(35)36)19-30(28)39-21-23-16-24-10-5-6-13-27(24)29(17-23)38-20-22-8-3-2-4-9-22/h2-13,16-18,28,30H,14-15,19-21H2,1H3,(H,35,36)
InChIKeyVSBGYXLMXWFFBC-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.26
Rot. Bonds8

About 4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid

4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid (PubChem CID 22128162) has the molecular formula C32H31NO6 and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
PubChem CID22128162
Molecular FormulaC32H31NO6
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Name4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cccc(C2CCN(C(=O)O)CC2OCc2cc(OCc3ccccc3)c3ccccc3c2)c1
InChIInChI=1S/C32H31NO6/c1-37-31(34)26-12-7-11-25(18-26)28-14-15-33(32(35)36)19-30(28)39-21-23-16-24-10-5-6-13-27(24)29(17-23)38-20-22-8-3-2-4-9-22/h2-13,16-18,28,30H,14-15,19-21H2,1H3,(H,35,36)
InChIKeyVSBGYXLMXWFFBC-UHFFFAOYSA-N
XLogP6.26
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22128922
4-(4-fluorophenyl)-3-[[4-(pyridin-4-ylmethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid
CID 22126836
4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22126951
3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid
CID 22127119
4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate
CID 22126950
4-(4-fluorophenyl)-3-[[4-(pyridin-3-ylmethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22127103
4-(4-fluorophenyl)-3-[(1-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22127187
4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22128925
4-methoxy-3-phenylmethoxypiperidine-1-carboxylic acid
CID 141023299
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
CID 68506107
methyl 3-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]benzoate
CID 54453046

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid (CID 22128162) is 4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid is COC(=O)c1cccc(C2CCN(C(=O)O)CC2OCc2cc(OCc3ccccc3)c3ccccc3c2)c1.
What is the InChIKey of 4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
The InChIKey is VSBGYXLMXWFFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO6/c1-37-31(34)26-12-7-11-25(18-26)28-14-15-33(32(35)36)19-30(28)39-21-23-16-24-10-5-6-13-27(24)29(17-23)38-20-22-8-3-2-4-9-22/h2-13,16-18,28,30H,14-15,19-21H2,1H3,(H,35,36).
What are the key properties of 4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid has a molecular weight of 525.60 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 22128162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).