3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid

C16H19NO4 — CID 77048470

IUPAC3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
SMILESCOCC1CCN(C(=O)c2ccc(C=CC(=O)O)cc2)C1
InChIInChI=1S/C16H19NO4/c1-21-11-13-8-9-17(10-13)16(20)14-5-2-12(3-6-14)4-7-15(18)19/h2-7,13H,8-11H2,1H3,(H,18,19)
InChIKeyMVNKVQNXEHYZJP-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.89
Rot. Bonds5

About 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid

3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid (PubChem CID 77048470) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
PubChem CID77048470
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
SMILESCOCC1CCN(C(=O)c2ccc(C=CC(=O)O)cc2)C1
InChIInChI=1S/C16H19NO4/c1-21-11-13-8-9-17(10-13)16(20)14-5-2-12(3-6-14)4-7-15(18)19/h2-7,13H,8-11H2,1H3,(H,18,19)
InChIKeyMVNKVQNXEHYZJP-UHFFFAOYSA-N
XLogP1.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 102964360
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 77135116
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
CID 103429118
3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76907103
[3-(methoxymethyl)pyrrolidin-1-yl]-[4-(propylamino)phenyl]methanone
CID 64583564
(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
[3-(methoxymethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 90504931
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
CID 121091427
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 80632883
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
(4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112750869

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid (CID 77048470) is 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid is COCC1CCN(C(=O)c2ccc(C=CC(=O)O)cc2)C1.
What is the InChIKey of 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid?
The InChIKey is MVNKVQNXEHYZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-11-13-8-9-17(10-13)16(20)14-5-2-12(3-6-14)4-7-15(18)19/h2-7,13H,8-11H2,1H3,(H,18,19).
What are the key properties of 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid?
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77048470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).