[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

C19H20ClF3N2O6 — CID 152729596

IUPAC[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESO=C(CNC(=O)C(F)(F)F)OCOC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C19H20ClF3N2O6/c20-13-6-2-1-5-12(13)18(8-4-3-7-14(18)26)10-25-17(29)31-11-30-15(27)9-24-16(28)19(21,22)23/h1-2,5-6H,3-4,7-11H2,(H,24,28)(H,25,29)/t18-/m1/s1
InChIKeyZXIGDCSZSFKCCR-GOSISDBHSA-N
MW464.82 g/mol
LogP2.63
Rot. Bonds7

About [(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 152729596) has the molecular formula C19H20ClF3N2O6 and a molecular weight of 464.82 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID152729596
Molecular FormulaC19H20ClF3N2O6
Molecular Weight464.82 g/mol
Exact Mass464.10
IUPAC Name[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESO=C(CNC(=O)C(F)(F)F)OCOC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C19H20ClF3N2O6/c20-13-6-2-1-5-12(13)18(8-4-3-7-14(18)26)10-25-17(29)31-11-30-15(27)9-24-16(28)19(21,22)23/h1-2,5-6H,3-4,7-11H2,(H,24,28)(H,25,29)/t18-/m1/s1
InChIKeyZXIGDCSZSFKCCR-GOSISDBHSA-N
XLogP2.63
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.82
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 152729596) is [(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is O=C(CNC(=O)C(F)(F)F)OCOC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is ZXIGDCSZSFKCCR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20ClF3N2O6/c20-13-6-2-1-5-12(13)18(8-4-3-7-14(18)26)10-25-17(29)31-11-30-15(27)9-24-16(28)19(21,22)23/h1-2,5-6H,3-4,7-11H2,(H,24,28)(H,25,29)/t18-/m1/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 464.82 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 152729596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).