benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate

C23H28F3NO4 — CID 143085682

IUPACbenzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate
SMILESCCCC1=CC(N(C(=O)C(F)(F)F)C2CCOCC2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H28F3NO4/c1-2-6-17-13-19(14-20(17)21(28)31-15-16-7-4-3-5-8-16)27(22(29)23(24,25)26)18-9-11-30-12-10-18/h3-5,7-8,13,18-20H,2,6,9-12,14-15H2,1H3/t19?,20-/m1/s1
InChIKeyQDEOVCXAGBVMOI-GFOWMXPYSA-N
MW439.47 g/mol
LogP4.41
Rot. Bonds7

About benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate

benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate (PubChem CID 143085682) has the molecular formula C23H28F3NO4 and a molecular weight of 439.47 g/mol. Its IUPAC name is benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate
PubChem CID143085682
Molecular FormulaC23H28F3NO4
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Namebenzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate
SMILESCCCC1=CC(N(C(=O)C(F)(F)F)C2CCOCC2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H28F3NO4/c1-2-6-17-13-19(14-20(17)21(28)31-15-16-7-4-3-5-8-16)27(22(29)23(24,25)26)18-9-11-30-12-10-18/h3-5,7-8,13,18-20H,2,6,9-12,14-15H2,1H3/t19?,20-/m1/s1
InChIKeyQDEOVCXAGBVMOI-GFOWMXPYSA-N
XLogP4.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate
CID 44523470
1-Benzyl 4-ethyl piperidine-1,4-dicarboxylate
CID 15289672
benzyl (4S)-4-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11222491
ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
CID 132849485
ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
CID 132849493
Benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
CID 134847571
Benzyl 1-(2,2-difluoroethyl)piperidine-4-carboxylate
CID 134847645
methyl (3S)-3-(phenylmethoxymethyl)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134918200
(3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 138979648
(3R,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 138979649
Benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
CID 163297662
Benzyl 4-[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboxylate
CID 178250458

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate?
The IUPAC name of benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate (CID 143085682) is benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate is CCCC1=CC(N(C(=O)C(F)(F)F)C2CCOCC2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate?
The InChIKey is QDEOVCXAGBVMOI-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H28F3NO4/c1-2-6-17-13-19(14-20(17)21(28)31-15-16-7-4-3-5-8-16)27(22(29)23(24,25)26)18-9-11-30-12-10-18/h3-5,7-8,13,18-20H,2,6,9-12,14-15H2,1H3/t19?,20-/m1/s1.
What are the key properties of benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate?
benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-2-propylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 143085682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).