1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid

C28H30BrNO4 — CID 3536032

IUPAC1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1cc(C(c2ccccc2Br)N2CCCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C28H30BrNO4/c1-2-33-26-18-21(15-16-25(26)34-19-20-10-4-3-5-11-20)27(22-12-6-7-13-23(22)29)30-17-9-8-14-24(30)28(31)32/h3-7,10-13,15-16,18,24,27H,2,8-9,14,17,19H2,1H3,(H,31,32)
InChIKeyZSXLVLKNLNUDOC-UHFFFAOYSA-N
MW524.46 g/mol
LogP6.46
Rot. Bonds9

About 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3536032) has the molecular formula C28H30BrNO4 and a molecular weight of 524.46 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3536032
Molecular FormulaC28H30BrNO4
Molecular Weight524.46 g/mol
Exact Mass523.14
IUPAC Name1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1cc(C(c2ccccc2Br)N2CCCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C28H30BrNO4/c1-2-33-26-18-21(15-16-25(26)34-19-20-10-4-3-5-11-20)27(22-12-6-7-13-23(22)29)30-17-9-8-14-24(30)28(31)32/h3-7,10-13,15-16,18,24,27H,2,8-9,14,17,19H2,1H3,(H,31,32)
InChIKeyZSXLVLKNLNUDOC-UHFFFAOYSA-N
XLogP6.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4211457
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4274767
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4011018
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3536032) is 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1cc(C(c2ccccc2Br)N2CCCCC2C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is ZSXLVLKNLNUDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrNO4/c1-2-33-26-18-21(15-16-25(26)34-19-20-10-4-3-5-11-20)27(22-12-6-7-13-23(22)29)30-17-9-8-14-24(30)28(31)32/h3-7,10-13,15-16,18,24,27H,2,8-9,14,17,19H2,1H3,(H,31,32).
What are the key properties of 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 524.46 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3536032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).