1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C21H24N2O4 — CID 122011906

IUPAC1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1CCC(C(=O)O)C1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H24N2O4/c1-15(22-21(26)23-11-10-18(13-23)20(24)25)17-8-5-9-19(12-17)27-14-16-6-3-2-4-7-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,22,26)(H,24,25)/t15-,18?/m0/s1
InChIKeyGMFPVVWXWVXJRU-BUSXIPJBSA-N
MW368.43 g/mol
LogP3.44
Rot. Bonds6

About 1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122011906) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122011906
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1CCC(C(=O)O)C1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H24N2O4/c1-15(22-21(26)23-11-10-18(13-23)20(24)25)17-8-5-9-19(12-17)27-14-16-6-3-2-4-7-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,22,26)(H,24,25)/t15-,18?/m0/s1
InChIKeyGMFPVVWXWVXJRU-BUSXIPJBSA-N
XLogP3.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000526
5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122332
1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4595272
1-[1-(3-phenylmethoxyphenyl)propyl]piperidine-4-carboxylic acid
CID 4664073
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
1-[2-(3-phenylmethoxyphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122008421
1-(cyclopropanecarbonyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 55902883
(3R)-1-[4-(phenoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125135118
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5161251
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
1-[[3-(2-methylpropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076727

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122011906) is 1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is C[C@H](NC(=O)N1CCC(C(=O)O)C1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GMFPVVWXWVXJRU-BUSXIPJBSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(22-21(26)23-11-10-18(13-23)20(24)25)17-8-5-9-19(12-17)27-14-16-6-3-2-4-7-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,22,26)(H,24,25)/t15-,18?/m0/s1.
What are the key properties of 1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).