(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid

C15H17NO3 — CID 109375240

IUPAC(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1CCN(C(=O)c2cccc(/C=C/C(=O)O)c2)C1
InChIInChI=1S/C15H17NO3/c1-11-7-8-16(10-11)15(19)13-4-2-3-12(9-13)5-6-14(17)18/h2-6,9,11H,7-8,10H2,1H3,(H,17,18)/b6-5+
InChIKeyYBMHOGPCVLEYCW-AATRIKPKSA-N
MW259.31 g/mol
LogP2.27
Rot. Bonds3

About (E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid

(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 109375240) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
PubChem CID109375240
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1CCN(C(=O)c2cccc(/C=C/C(=O)O)c2)C1
InChIInChI=1S/C15H17NO3/c1-11-7-8-16(10-11)15(19)13-4-2-3-12(9-13)5-6-14(17)18/h2-6,9,11H,7-8,10H2,1H3,(H,17,18)/b6-5+
InChIKeyYBMHOGPCVLEYCW-AATRIKPKSA-N
XLogP2.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.27
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

(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 115966680
3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77077272
3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
CID 77126544
3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906517
3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906794
3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76979165
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77016560
3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115277726
3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77064725
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114682944

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid (CID 109375240) is (E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid is CC1CCN(C(=O)c2cccc(/C=C/C(=O)O)c2)C1.
What is the InChIKey of (E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is YBMHOGPCVLEYCW-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-7-8-16(10-11)15(19)13-4-2-3-12(9-13)5-6-14(17)18/h2-6,9,11H,7-8,10H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).