methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate

C14H18FNO3 — CID 58778997

IUPACmethyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2)c(C)c1
InChIInChI=1S/C14H18FNO3/c1-9-5-10(14(17)18-2)3-4-13(9)19-8-12-6-11(15)7-16-12/h3-5,11-12,16H,6-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyIUUYIJPOSLUFFZ-RYUDHWBXSA-N
MW267.30 g/mol
LogP1.86
Rot. Bonds4

About methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate

methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate (PubChem CID 58778997) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate
PubChem CID58778997
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2)c(C)c1
InChIInChI=1S/C14H18FNO3/c1-9-5-10(14(17)18-2)3-4-13(9)19-8-12-6-11(15)7-16-12/h3-5,11-12,16H,6-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyIUUYIJPOSLUFFZ-RYUDHWBXSA-N
XLogP1.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate?
The IUPAC name of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate (CID 58778997) is methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate is COC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2)c(C)c1.
What is the InChIKey of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate?
The InChIKey is IUUYIJPOSLUFFZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9-5-10(14(17)18-2)3-4-13(9)19-8-12-6-11(15)7-16-12/h3-5,11-12,16H,6-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate?
methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate has a molecular weight of 267.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylbenzoate is sourced from PubChem (CID 58778997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).