benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate

C20H21FN2O3 — CID 16919542

IUPACbenzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate
SMILESO=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)OCc1ccccc1
InChIInChI=1S/C20H21FN2O3/c21-18-8-6-15(7-9-18)12-23-13-17(10-19(23)24)11-22-20(25)26-14-16-4-2-1-3-5-16/h1-9,17H,10-14H2,(H,22,25)
InChIKeyYRVYCJWFUXNYDN-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.10
Rot. Bonds6

About benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate

benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate (PubChem CID 16919542) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate
PubChem CID16919542
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namebenzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate
SMILESO=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)OCc1ccccc1
InChIInChI=1S/C20H21FN2O3/c21-18-8-6-15(7-9-18)12-23-13-17(10-19(23)24)11-22-20(25)26-14-16-4-2-1-3-5-16/h1-9,17H,10-14H2,(H,22,25)
InChIKeyYRVYCJWFUXNYDN-UHFFFAOYSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-((4S)-4-(cyclobutanecarboxamido)-4-phenylbutan-2-yl)piperidin-4-yl(ethyl)carbamate
CID 44590752
{[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-carbamoyl]-methyl}-carbamic acid benzyl ester
CID 44389971
{4-[(S)-1-Amino-2-((R)-3-fluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-cyclohexyl}-carbamic acid benzyl ester
CID 44458521
{4-[(S)-1-Amino-2-((S)-3-fluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-cyclohexyl}-carbamic acid benzyl ester
CID 44458523
(S)-benzyl 5-amino-6-(isoindolin-2-yl)-6-oxohexylcarbamate
CID 44593409
Benzyl {4-oxo-4-[(2-phenylethyl)amino]butyl}carbamate
CID 90024759
(S)-Benzyl (1-(benzylamino)-3-methyl-1-oxobutan-2-yl)carbamate
CID 2363706
Benzyl N-[(benzylcarbamoyl)methyl]carbamate
CID 3101231
Benzyl 2-{[(1-phenylethyl)amino]carbonyl}pyrrolidine-1-carboxylate
CID 3343780
benzyl N-[1-[[2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 4320436
benzyl N-[(2S)-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]carbamate
CID 122184820
Benzyl 2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 4534491

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate (CID 16919542) is benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate is O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate?
The InChIKey is YRVYCJWFUXNYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-18-8-6-15(7-9-18)12-23-13-17(10-19(23)24)11-22-20(25)26-14-16-4-2-1-3-5-16/h1-9,17H,10-14H2,(H,22,25).
What are the key properties of benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate?
benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate has a molecular weight of 356.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 16919542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).