(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H15F2NO4 — CID 51008155

IUPAC(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2OC(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H15F2NO4/c17-16(18)23-11-4-2-1-3-10(11)19-14(20)12-8-5-6-9(7-8)13(12)15(21)22/h1-6,8-9,12-13,16H,7H2,(H,19,20)(H,21,22)/t8-,9+,12-,13-/m0/s1
InChIKeyADSJURQETKKVPA-FQPOAREZSA-N
MW323.30 g/mol
LogP2.75
Rot. Bonds5

About (1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51008155) has the molecular formula C16H15F2NO4 and a molecular weight of 323.30 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51008155
Molecular FormulaC16H15F2NO4
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2OC(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H15F2NO4/c17-16(18)23-11-4-2-1-3-10(11)19-14(20)12-8-5-6-9(7-8)13(12)15(21)22/h1-6,8-9,12-13,16H,7H2,(H,19,20)(H,21,22)/t8-,9+,12-,13-/m0/s1
InChIKeyADSJURQETKKVPA-FQPOAREZSA-N
XLogP2.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.75
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

(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6542598
(1R,2S,3R,4S)-3-[(2-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863612
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99782799
(1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310934
4-amino-N-[2-(difluoromethoxy)phenyl]cyclopent-2-ene-1-carboxamide
CID 79210360
(1R,2R,3S,4R)-3-[(2-cyanophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681397
(1R,2S,3S,4R)-3-[(2-benzoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98276172
(1R,2S,3R,4R)-3-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140529
3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933422
(1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50938516

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51008155) is (1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2OC(F)F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ADSJURQETKKVPA-FQPOAREZSA-N. The full InChI is InChI=1S/C16H15F2NO4/c17-16(18)23-11-4-2-1-3-10(11)19-14(20)12-8-5-6-9(7-8)13(12)15(21)22/h1-6,8-9,12-13,16H,7H2,(H,19,20)(H,21,22)/t8-,9+,12-,13-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51008155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).