(1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H10ClF3NO4- — CID 18555080

IUPAC(1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H11ClF3NO4/c16-7-2-1-6(15(17,18)19)5-8(7)20-13(21)11-9-3-4-10(24-9)12(11)14(22)23/h1-5,9-12H,(H,20,21)(H,22,23)/p-1/t9-,10+,11-,12-/m0/s1
InChIKeyCDXZRWCETYMXEM-USZNOCQGSA-M
MW360.70 g/mol
LogP1.62
Rot. Bonds3

About (1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18555080) has the molecular formula C15H10ClF3NO4- and a molecular weight of 360.70 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18555080
Molecular FormulaC15H10ClF3NO4-
Molecular Weight360.70 g/mol
Exact Mass360.03
IUPAC Name(1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H11ClF3NO4/c16-7-2-1-6(15(17,18)19)5-8(7)20-13(21)11-9-3-4-10(24-9)12(11)14(22)23/h1-5,9-12H,(H,20,21)(H,22,23)/p-1/t9-,10+,11-,12-/m0/s1
InChIKeyCDXZRWCETYMXEM-USZNOCQGSA-M
XLogP1.62
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.70
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11871192
(1S,2R,3R,4S)-1,4,5,6,7,7-hexachloro-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98527752
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2966122
(1R,2S,3R,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719670
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 5123869
3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 66033051
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]acetate
CID 7407565
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylpiperidine-4-carboxamide
CID 17152284
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43120795
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 106738599
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18555080) is (1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CDXZRWCETYMXEM-USZNOCQGSA-M. The full InChI is InChI=1S/C15H11ClF3NO4/c16-7-2-1-6(15(17,18)19)5-8(7)20-13(21)11-9-3-4-10(24-9)12(11)14(22)23/h1-5,9-12H,(H,20,21)(H,22,23)/p-1/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 360.70 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18555080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).