1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid

C27H29NO3 — CID 3316117

IUPAC1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccccc1C(c1ccc(OCc2ccccc2)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C27H29NO3/c1-20-9-5-6-12-24(20)26(28-18-8-7-13-25(28)27(29)30)22-14-16-23(17-15-22)31-19-21-10-3-2-4-11-21/h2-6,9-12,14-17,25-26H,7-8,13,18-19H2,1H3,(H,29,30)
InChIKeyBFWSGRYUNVQBDV-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.60
Rot. Bonds7

About 1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3316117) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3316117
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccccc1C(c1ccc(OCc2ccccc2)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C27H29NO3/c1-20-9-5-6-12-24(20)26(28-18-8-7-13-25(28)27(29)30)22-14-16-23(17-15-22)31-19-21-10-3-2-4-11-21/h2-6,9-12,14-17,25-26H,7-8,13,18-19H2,1H3,(H,29,30)
InChIKeyBFWSGRYUNVQBDV-UHFFFAOYSA-N
XLogP5.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3267303
1-[furan-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3506386
1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3681546
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5036037
1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5115261
1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3570235
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219331
1-[(2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3568468
1-[(2-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4533135
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3316117) is 1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is Cc1ccccc1C(c1ccc(OCc2ccccc2)cc1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is BFWSGRYUNVQBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-20-9-5-6-12-24(20)26(28-18-8-7-13-25(28)27(29)30)22-14-16-23(17-15-22)31-19-21-10-3-2-4-11-21/h2-6,9-12,14-17,25-26H,7-8,13,18-19H2,1H3,(H,29,30).
What are the key properties of 1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 415.53 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3316117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).