3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid

C15H17NO3 — CID 77110063

IUPAC3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(C=Cc1ccccc1)NC1CCC(C(=O)O)C1
InChIInChI=1S/C15H17NO3/c17-14(9-6-11-4-2-1-3-5-11)16-13-8-7-12(10-13)15(18)19/h1-6,9,12-13H,7-8,10H2,(H,16,17)(H,18,19)
InChIKeyKBNBNGOAAANUGZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.07
Rot. Bonds4

About 3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid

3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid (PubChem CID 77110063) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid
PubChem CID77110063
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(C=Cc1ccccc1)NC1CCC(C(=O)O)C1
InChIInChI=1S/C15H17NO3/c17-14(9-6-11-4-2-1-3-5-11)16-13-8-7-12(10-13)15(18)19/h1-6,9,12-13H,7-8,10H2,(H,16,17)(H,18,19)
InChIKeyKBNBNGOAAANUGZ-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-hydroxyphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110079
3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77109183
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-phenylprop-2-enamide
CID 91815978
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110069
4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(thiolan-3-yl)cyclohexane-1-carboxamide
CID 169417135
4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide
CID 171339404
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 60809194
3-[3-(5-bromofuran-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110036
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-3-phenyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]prop-2-enamide
CID 127179670
(E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide
CID 169416396

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid (CID 77110063) is 3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid is O=C(C=Cc1ccccc1)NC1CCC(C(=O)O)C1.
What is the InChIKey of 3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is KBNBNGOAAANUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14(9-6-11-4-2-1-3-5-11)16-13-8-7-12(10-13)15(18)19/h1-6,9,12-13H,7-8,10H2,(H,16,17)(H,18,19).
What are the key properties of 3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid?
3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 77110063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).