3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid

C16H19NO4 — CID 77073022

IUPAC3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)N1CCCC1CO
InChIInChI=1S/C16H19NO4/c1-11-12(7-8-15(19)20)4-2-6-14(11)16(21)17-9-3-5-13(17)10-18/h2,4,6-8,13,18H,3,5,9-10H2,1H3,(H,19,20)
InChIKeyMTRAAWRAHDMVKQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.69
Rot. Bonds4

About 3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid

3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid (PubChem CID 77073022) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
PubChem CID77073022
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)N1CCCC1CO
InChIInChI=1S/C16H19NO4/c1-11-12(7-8-15(19)20)4-2-6-14(11)16(21)17-9-3-5-13(17)10-18/h2,4,6-8,13,18H,3,5,9-10H2,1H3,(H,19,20)
InChIKeyMTRAAWRAHDMVKQ-UHFFFAOYSA-N
XLogP1.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.69
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

(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209984
(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
CID 81476683
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
(3-hydroxy-2-methylphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 82828961
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
CID 167888085
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
[2-(dimethylamino)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473297
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61408827
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid (CID 77073022) is 3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid is Cc1c(C=CC(=O)O)cccc1C(=O)N1CCCC1CO.
What is the InChIKey of 3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is MTRAAWRAHDMVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-12(7-8-15(19)20)4-2-6-14(11)16(21)17-9-3-5-13(17)10-18/h2,4,6-8,13,18H,3,5,9-10H2,1H3,(H,19,20).
What are the key properties of 3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid?
3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77073022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).