benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C20H21FN2O3 — CID 126004824

IUPACbenzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1c(F)cccc1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21FN2O3/c1-14-16(21)9-5-10-17(14)22-19(24)18-11-6-12-23(18)20(25)26-13-15-7-3-2-4-8-15/h2-5,7-10,18H,6,11-13H2,1H3,(H,22,24)/t18-/m0/s1
InChIKeyAPEJAMBPPHBDDJ-SFHVURJKSA-N
MW356.40 g/mol
LogP3.87
Rot. Bonds4

About benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126004824) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID126004824
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namebenzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1c(F)cccc1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21FN2O3/c1-14-16(21)9-5-10-17(14)22-19(24)18-11-6-12-23(18)20(25)26-13-15-7-3-2-4-8-15/h2-5,7-10,18H,6,11-13H2,1H3,(H,22,24)/t18-/m0/s1
InChIKeyAPEJAMBPPHBDDJ-SFHVURJKSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]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

Related Compounds

benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025622
benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4087511
acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91165893
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
2-methylpropyl (2S)-2-[(2-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126009168
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23631165
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127517
(2R)-N-(3-fluoro-2-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 126004910

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 126004824) is benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1c(F)cccc1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is APEJAMBPPHBDDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-14-16(21)9-5-10-17(14)22-19(24)18-11-6-12-23(18)20(25)26-13-15-7-3-2-4-8-15/h2-5,7-10,18H,6,11-13H2,1H3,(H,22,24)/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126004824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).