(2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate

C13H16FNO3 — CID 174458996

IUPAC(2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate
SMILESCOc1cccc(C(=O)ON2CCCC2F)c1C
InChIInChI=1S/C13H16FNO3/c1-9-10(5-3-6-11(9)17-2)13(16)18-15-8-4-7-12(15)14/h3,5-6,12H,4,7-8H2,1-2H3
InChIKeyGBYOMLGJZUEZFR-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.47
Rot. Bonds3

About (2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate

(2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate (PubChem CID 174458996) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate.

Molecular Properties

Compound Name(2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate
PubChem CID174458996
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate
SMILESCOc1cccc(C(=O)ON2CCCC2F)c1C
InChIInChI=1S/C13H16FNO3/c1-9-10(5-3-6-11(9)17-2)13(16)18-15-8-4-7-12(15)14/h3,5-6,12H,4,7-8H2,1-2H3
InChIKeyGBYOMLGJZUEZFR-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-methylbenzenecarboperoxoic acid
CID 174349354
methyl 3-methoxy-2-methylbenzoate
CID 12527049
bis(3-methoxy-2-methylphenyl)methanone
CID 139698462
[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244455
2-(4-fluorophenyl)-1-[4-(3-methoxy-2-methylbenzoyl)piperidin-1-yl]ethanone
CID 142039589
1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 136552055
3-methoxy-2-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 18988176
3-methoxy-2-methylbenzohydrazide
CID 45091273
2-chloro-1-(3-methoxy-2-methylphenyl)propan-1-one
CID 130910393
(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 80660088
(2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68538651
[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 70705185

Frequently Asked Questions

What is the IUPAC name of (2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate?
The IUPAC name of (2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate (CID 174458996) is (2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate.
What is the SMILES notation for (2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate?
The canonical SMILES for (2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate is COc1cccc(C(=O)ON2CCCC2F)c1C.
What is the InChIKey of (2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate?
The InChIKey is GBYOMLGJZUEZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9-10(5-3-6-11(9)17-2)13(16)18-15-8-4-7-12(15)14/h3,5-6,12H,4,7-8H2,1-2H3.
What are the key properties of (2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate?
(2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate has a molecular weight of 253.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoropyrrolidin-1-yl) 3-methoxy-2-methylbenzoate is sourced from PubChem (CID 174458996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).