3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid

C15H18N2O4 — CID 79156536

IUPAC3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1NC(=O)N1CCCC1
InChIInChI=1S/C15H18N2O4/c1-21-13-6-4-11(5-7-14(18)19)10-12(13)16-15(20)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyPPKBXJNTZSBGNL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.42
Rot. Bonds4

About 3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid

3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 79156536) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID79156536
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1NC(=O)N1CCCC1
InChIInChI=1S/C15H18N2O4/c1-21-13-6-4-11(5-7-14(18)19)10-12(13)16-15(20)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyPPKBXJNTZSBGNL-UHFFFAOYSA-N
XLogP2.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55737442
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 77021721
(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid
CID 91688642
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76906542
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 171132355
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid (CID 79156536) is 3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1NC(=O)N1CCCC1.
What is the InChIKey of 3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is PPKBXJNTZSBGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-21-13-6-4-11(5-7-14(18)19)10-12(13)16-15(20)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid?
3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 79156536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).