benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C21H28FNO5 — CID 58778937

IUPACbenzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H28FNO5/c1-26-20(24)16-7-9-19(10-8-16)27-14-18-11-17(22)12-23(18)21(25)28-13-15-5-3-2-4-6-15/h2-6,16-19H,7-14H2,1H3/t16?,17-,18-,19?/m0/s1
InChIKeyYVSAXPJHSIAUPH-YBXZHIRMSA-N
MW393.46 g/mol
LogP3.48
Rot. Bonds6

About benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 58778937) has the molecular formula C21H28FNO5 and a molecular weight of 393.46 g/mol. Its IUPAC name is benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID58778937
Molecular FormulaC21H28FNO5
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Namebenzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H28FNO5/c1-26-20(24)16-7-9-19(10-8-16)27-14-18-11-17(22)12-23(18)21(25)28-13-15-5-3-2-4-6-15/h2-6,16-19H,7-14H2,1H3/t16?,17-,18-,19?/m0/s1
InChIKeyYVSAXPJHSIAUPH-YBXZHIRMSA-N
XLogP3.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 58778937) is benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is YVSAXPJHSIAUPH-YBXZHIRMSA-N. The full InChI is InChI=1S/C21H28FNO5/c1-26-20(24)16-7-9-19(10-8-16)27-14-18-11-17(22)12-23(18)21(25)28-13-15-5-3-2-4-6-15/h2-6,16-19H,7-14H2,1H3/t16?,17-,18-,19?/m0/s1.
What are the key properties of benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58778937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).