(1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C17H17F2NO4 — CID 124714467

IUPAC(1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2ccc(OC(F)F)cc2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C17H17F2NO4/c18-17(19)24-12-7-5-11(6-8-12)20-15(21)13-9-1-3-10(4-2-9)14(13)16(22)23/h1,3,5-10,13-14,17H,2,4H2,(H,20,21)(H,22,23)/t9-,10-,13+,14+/m0/s1
InChIKeyKZTMETJQRIIVRY-DUBDDPSESA-N
MW337.32 g/mol
LogP3.14
Rot. Bonds5

About (1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 124714467) has the molecular formula C17H17F2NO4 and a molecular weight of 337.32 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID124714467
Molecular FormulaC17H17F2NO4
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name(1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2ccc(OC(F)F)cc2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C17H17F2NO4/c18-17(19)24-12-7-5-11(6-8-12)20-15(21)13-9-1-3-10(4-2-9)14(13)16(22)23/h1,3,5-10,13-14,17H,2,4H2,(H,20,21)(H,22,23)/t9-,10-,13+,14+/m0/s1
InChIKeyKZTMETJQRIIVRY-DUBDDPSESA-N
XLogP3.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(difluoromethoxy)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6465170
(1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706856
(1R,2S,3R,4R)-3-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98524708
(1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98294299
(1S,2S,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100731817
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51008155
N-[4-(difluoromethoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124860
3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56809692
(1R,2R,3R,4R)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124868393
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 124714467) is (1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)Nc2ccc(OC(F)F)cc2)[C@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is KZTMETJQRIIVRY-DUBDDPSESA-N. The full InChI is InChI=1S/C17H17F2NO4/c18-17(19)24-12-7-5-11(6-8-12)20-15(21)13-9-1-3-10(4-2-9)14(13)16(22)23/h1,3,5-10,13-14,17H,2,4H2,(H,20,21)(H,22,23)/t9-,10-,13+,14+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 124714467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).