benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate

C13H16FNO3 — CID 20746063

IUPACbenzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)CC1F
InChIInChI=1S/C13H16FNO3/c1-17-12-8-15(7-11(12)14)13(16)18-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyLWGAHTNVNMEGQX-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.99
Rot. Bonds3

About benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate

benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate (PubChem CID 20746063) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
PubChem CID20746063
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namebenzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)CC1F
InChIInChI=1S/C13H16FNO3/c1-17-12-8-15(7-11(12)14)13(16)18-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyLWGAHTNVNMEGQX-UHFFFAOYSA-N
XLogP1.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160894007
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829

Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate (CID 20746063) is benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate is COC1CN(C(=O)OCc2ccccc2)CC1F.
What is the InChIKey of benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is LWGAHTNVNMEGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-17-12-8-15(7-11(12)14)13(16)18-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3.
What are the key properties of benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate?
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 20746063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).