1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C29H27NO3 — CID 3644100

IUPAC1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(OCc2ccccc2)c1)c1ccc2ccccc2c1
InChIInChI=1S/C29H27NO3/c31-29(32)27-14-7-17-30(27)28(25-16-15-22-10-4-5-11-23(22)18-25)24-12-6-13-26(19-24)33-20-21-8-2-1-3-9-21/h1-6,8-13,15-16,18-19,27-28H,7,14,17,20H2,(H,31,32)
InChIKeyUMJOBTAAJMZXSI-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.06
Rot. Bonds7

About 1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3644100) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3644100
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(OCc2ccccc2)c1)c1ccc2ccccc2c1
InChIInChI=1S/C29H27NO3/c31-29(32)27-14-7-17-30(27)28(25-16-15-22-10-4-5-11-23(22)18-25)24-12-6-13-26(19-24)33-20-21-8-2-1-3-9-21/h1-6,8-13,15-16,18-19,27-28H,7,14,17,20H2,(H,31,32)
InChIKeyUMJOBTAAJMZXSI-UHFFFAOYSA-N
XLogP6.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4011460
1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5133728
1-[(3-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 3911315
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3971301
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5115261
1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4291092
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4009536
1-[1-(3-phenylmethoxyphenyl)pentyl]piperidine-2-carboxylic acid
CID 4588574
1-[(3,5-dimethylphenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4297331
1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4595272
1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4558158

Frequently Asked Questions

What is the IUPAC name of 1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3644100) is 1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cccc(OCc2ccccc2)c1)c1ccc2ccccc2c1.
What is the InChIKey of 1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UMJOBTAAJMZXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c31-29(32)27-14-7-17-30(27)28(25-16-15-22-10-4-5-11-23(22)18-25)24-12-6-13-26(19-24)33-20-21-8-2-1-3-9-21/h1-6,8-13,15-16,18-19,27-28H,7,14,17,20H2,(H,31,32).
What are the key properties of 1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3644100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).