3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid

C21H23N3O4 — CID 122079883

IUPAC3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(C(=O)N2CCCC2c2ccccc2)cc1
InChIInChI=1S/C21H23N3O4/c25-19(26)12-13-22-21(28)23-17-10-8-16(9-11-17)20(27)24-14-4-7-18(24)15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,25,26)(H2,22,23,28)
InChIKeyAFNWHEUICJHJMU-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.26
Rot. Bonds6

About 3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid

3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 122079883) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
PubChem CID122079883
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(C(=O)N2CCCC2c2ccccc2)cc1
InChIInChI=1S/C21H23N3O4/c25-19(26)12-13-22-21(28)23-17-10-8-16(9-11-17)20(27)24-14-4-7-18(24)15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,25,26)(H2,22,23,28)
InChIKeyAFNWHEUICJHJMU-UHFFFAOYSA-N
XLogP3.26
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]propanamide
CID 119313132
1-cyclopropyl-3-[4-[(2R)-2-phenylazetidine-1-carbonyl]phenyl]urea
CID 94468030
2-methyl-N-[2-oxo-2-[4-(2-phenylpyrrolidine-1-carbonyl)anilino]ethyl]butanamide
CID 86904268
3-[(2-phenylazetidine-1-carbonyl)amino]propanoic acid
CID 122019325
[(2R)-2-phenylpyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 41265479
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348
3-[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019438
4-[4-(2-phenylpyrrolidine-1-carbonyl)phenoxy]benzamide
CID 56545893
(4-aminophenyl)-(2-phenylazepan-1-yl)methanone;hydrochloride
CID 119737788
N-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea
CID 142925414

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid (CID 122079883) is 3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1ccc(C(=O)N2CCCC2c2ccccc2)cc1.
What is the InChIKey of 3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is AFNWHEUICJHJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-19(26)12-13-22-21(28)23-17-10-8-16(9-11-17)20(27)24-14-4-7-18(24)15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,25,26)(H2,22,23,28).
What are the key properties of 3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?
3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122079883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).