benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate

C19H19FN2O3 — CID 5064417

IUPACbenzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc(F)c1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19FN2O3/c20-15-8-4-9-16(12-15)21-18(23)17-10-5-11-22(17)19(24)25-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,21,23)
InChIKeyYGVVXTMULDGZCD-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.57
Rot. Bonds4

About benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 5064417) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID5064417
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Namebenzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc(F)c1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19FN2O3/c20-15-8-4-9-16(12-15)21-18(23)17-10-5-11-22(17)19(24)25-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,21,23)
InChIKeyYGVVXTMULDGZCD-UHFFFAOYSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 2-[(2,4-dimethylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 563102
benzyl N-[2-(4-fluoroanilino)-2-oxoethyl]carbamate
CID 24207949
2-m-Tolylcarbamoyl-pyrrolidine-1-carboxylic acid phenyl ester
CID 551117
Benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3431168
(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(phenylamino)octan-2-ylcarbamate
CID 9931544
benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-benzyloxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 15980715
benzyl (2S,4S)-2-[[4-[(E)-2-[4-[[(2S,4S)-1-benzyloxycarbonyl-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-(dimethylamino)pyrrolidine-1-carboxylate
CID 58768734
Thiomyristoyl
CID 126843233
Benzyl (1-oxo-1-(phenylamino)-6-tetradecanethioamidohexan-2-yl)carbamate
CID 131801626
Benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4234707
Benzyl 2-{[4-(methoxycarbonyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate
CID 4281974
2-p-Tolylcarbamoyl-pyrrolidine-1-carboxylic acid phenyl ester
CID 655757

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 5064417) is benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1cccc(F)c1)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YGVVXTMULDGZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/c20-15-8-4-9-16(12-15)21-18(23)17-10-5-11-22(17)19(24)25-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,21,23).
What are the key properties of benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 5064417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).