3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid

C16H19NO3 — CID 76907747

IUPAC3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)C1CCCC1
InChIInChI=1S/C16H19NO3/c1-11-10-12(7-9-15(18)19)6-8-14(11)17-16(20)13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,17,20)(H,18,19)
InChIKeySYSVKCXYGDXGKQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.22
Rot. Bonds4

About 3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid

3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid (PubChem CID 76907747) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
PubChem CID76907747
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)C1CCCC1
InChIInChI=1S/C16H19NO3/c1-11-10-12(7-9-15(18)19)6-8-14(11)17-16(20)13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,17,20)(H,18,19)
InChIKeySYSVKCXYGDXGKQ-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.22
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

(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
(E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid
CID 91688673
3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 79153655
3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid
CID 77057780
N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737
N-(4-amino-2-methylphenyl)cycloheptanecarboxamide
CID 55091677
N-(4-fluoro-2-methylphenyl)cyclobutanecarboxamide
CID 17069288
N-(2,4-dimethylphenyl)cyclopropanecarboxamide
CID 5066654
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 79807899
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76907780

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid (CID 76907747) is 3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1NC(=O)C1CCCC1.
What is the InChIKey of 3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is SYSVKCXYGDXGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-10-12(7-9-15(18)19)6-8-14(11)17-16(20)13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid?
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76907747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).