ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate

C14H18FNO3 — CID 146335739

IUPACethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCC(OC)C2)c(F)c1
InChIInChI=1S/C14H18FNO3/c1-3-19-14(17)10-4-5-13(12(15)8-10)16-7-6-11(9-16)18-2/h4-5,8,11H,3,6-7,9H2,1-2H3
InChIKeyHBIZOYJQWZQWMU-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.23
Rot. Bonds4

About ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate

ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate (PubChem CID 146335739) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate
PubChem CID146335739
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nameethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCC(OC)C2)c(F)c1
InChIInChI=1S/C14H18FNO3/c1-3-19-14(17)10-4-5-13(12(15)8-10)16-7-6-11(9-16)18-2/h4-5,8,11H,3,6-7,9H2,1-2H3
InChIKeyHBIZOYJQWZQWMU-UHFFFAOYSA-N
XLogP2.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(3-methoxypyrrolidin-1-yl)aniline
CID 103530518
[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]methanamine
CID 103530728
4-(4-ethoxypiperidin-1-yl)-3-fluorobenzoic acid
CID 61220908
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide
CID 103530522
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
3-fluoro-4-(4-methoxypiperidin-1-yl)benzenecarboximidamide
CID 43658309
ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
CID 114799438
ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 91327228
[2,3-difluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]methanamine
CID 107933093
[3-fluoro-4-(3-methoxypiperidin-1-yl)phenyl]methanamine
CID 102955941
ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
CID 86319022

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate (CID 146335739) is ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate is CCOC(=O)c1ccc(N2CCC(OC)C2)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate?
The InChIKey is HBIZOYJQWZQWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-19-14(17)10-4-5-13(12(15)8-10)16-7-6-11(9-16)18-2/h4-5,8,11H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate?
ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate has a molecular weight of 267.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate is sourced from PubChem (CID 146335739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).