benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate

C22H21F3N2O3 — CID 102453670

IUPACbenzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate
SMILESO=C(NC1CCC=C1N(Cc1ccccc1)C(=O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)20(28)27(14-16-8-3-1-4-9-16)19-13-7-12-18(19)26-21(29)30-15-17-10-5-2-6-11-17/h1-6,8-11,13,18H,7,12,14-15H2,(H,26,29)
InChIKeyHNCXXWNZOQMUAJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.55
Rot. Bonds6

About benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate

benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate (PubChem CID 102453670) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate
PubChem CID102453670
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Namebenzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate
SMILESO=C(NC1CCC=C1N(Cc1ccccc1)C(=O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)20(28)27(14-16-8-3-1-4-9-16)19-13-7-12-18(19)26-21(29)30-15-17-10-5-2-6-11-17/h1-6,8-11,13,18H,7,12,14-15H2,(H,26,29)
InChIKeyHNCXXWNZOQMUAJ-UHFFFAOYSA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 1-phenylethylcarbamate
CID 9837961
benzyl N-[2-(4-fluoroanilino)-2-oxoethyl]carbamate
CID 24207949
{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10369681
{2-Oxo-6-phenethyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10392960
benzyl N-[1-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 4877695
{6-Benzyl-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10030271
{2-Oxo-6-((E)-styryl)-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10347655
{2-Oxo-6-p-tolyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10370141
{(S)-1-[(S)-2-((S)-4-Benzylamino-3,3-difluoro-1-isopropyl-2-oxo-butylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid benzyl ester
CID 10531634
{[Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-carbamoyl]-methyl}-carbamic acid benzyl ester
CID 44389971
(S)-Benzyl (1-(benzylamino)-3-methyl-1-oxobutan-2-yl)carbamate
CID 2363706
Benzyl {2-oxo-2-[(2-phenylethyl)amino]ethyl}carbamate
CID 3101230

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate?
The IUPAC name of benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate (CID 102453670) is benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate?
The canonical SMILES for benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate is O=C(NC1CCC=C1N(Cc1ccccc1)C(=O)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate?
The InChIKey is HNCXXWNZOQMUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c23-22(24,25)20(28)27(14-16-8-3-1-4-9-16)19-13-7-12-18(19)26-21(29)30-15-17-10-5-2-6-11-17/h1-6,8-11,13,18H,7,12,14-15H2,(H,26,29).
What are the key properties of benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate?
benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate has a molecular weight of 418.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]cyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 102453670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).