methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate

C13H16FNO2 — CID 117270161

IUPACmethyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Cc2cccc(F)c2)CN1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)12-7-10(8-15-12)5-9-3-2-4-11(14)6-9/h2-4,6,10,12,15H,5,7-8H2,1H3
InChIKeyYDXGIWRZUNYSSL-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.52
Rot. Bonds3

About methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate

methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 117270161) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID117270161
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Cc2cccc(F)c2)CN1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)12-7-10(8-15-12)5-9-3-2-4-11(14)6-9/h2-4,6,10,12,15H,5,7-8H2,1H3
InChIKeyYDXGIWRZUNYSSL-UHFFFAOYSA-N
XLogP1.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270163
methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 139534312
(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde
CID 88975713
4-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 117270170
methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate
CID 96530452
methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 139534290
methyl 4-(3-fluorophenyl)azetidine-2-carboxylate
CID 105462660
4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398259
tert-butyl N-[3-[(3-fluorophenyl)methyl]cyclobutyl]carbamate
CID 167553603
4-[(3-fluorophenyl)methyl]-2,2-dimethylpyrrolidine
CID 117269758
(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
CID 24902875

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate (CID 117270161) is methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(Cc2cccc(F)c2)CN1.
What is the InChIKey of methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is YDXGIWRZUNYSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-13(16)12-7-10(8-15-12)5-9-3-2-4-11(14)6-9/h2-4,6,10,12,15H,5,7-8H2,1H3.
What are the key properties of methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 117270161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).