3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid

C17H21NO3 — CID 70414629

IUPAC3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESO=C(O)C=C[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C17H21NO3/c19-16(10-4-8-14-6-2-1-3-7-14)18-13-5-9-15(18)11-12-17(20)21/h1-3,6-7,11-12,15H,4-5,8-10,13H2,(H,20,21)/t15-/m0/s1
InChIKeyWSXMARCFWRIJOC-HNNXBMFYSA-N
MW287.36 g/mol
LogP2.64
Rot. Bonds6

About 3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid

3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 70414629) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID70414629
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESO=C(O)C=C[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C17H21NO3/c19-16(10-4-8-14-6-2-1-3-7-14)18-13-5-9-15(18)11-12-17(20)21/h1-3,6-7,11-12,15H,4-5,8-10,13H2,(H,20,21)/t15-/m0/s1
InChIKeyWSXMARCFWRIJOC-HNNXBMFYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
1-(2-hydroxypyrrolidin-1-yl)-4-(4-phenylphenyl)butan-1-one
CID 25198299
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632
formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate
CID 118553508
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
CID 56856589
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid (CID 70414629) is 3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid is O=C(O)C=C[C@@H]1CCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of 3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is WSXMARCFWRIJOC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(10-4-8-14-6-2-1-3-7-14)18-13-5-9-15(18)11-12-17(20)21/h1-3,6-7,11-12,15H,4-5,8-10,13H2,(H,20,21)/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid?
3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 70414629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).