3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H15F2NO3 — CID 119121716

IUPAC3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C16H15F2NO3/c17-11-3-4-12(18)10(6-11)7-19-15(20)13-8-1-2-9(5-8)14(13)16(21)22/h1-4,6,8-9,13-14H,5,7H2,(H,19,20)(H,21,22)
InChIKeyCOKXQQKFUIAUKA-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.10
Rot. Bonds4

About 3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 119121716) has the molecular formula C16H15F2NO3 and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID119121716
Molecular FormulaC16H15F2NO3
Molecular Weight307.30 g/mol
Exact Mass307.10
IUPAC Name3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C16H15F2NO3/c17-11-3-4-12(18)10(6-11)7-19-15(20)13-8-1-2-9(5-8)14(13)16(21)22/h1-4,6,8-9,13-14H,5,7H2,(H,19,20)(H,21,22)
InChIKeyCOKXQQKFUIAUKA-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550760
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211115
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379047
2-[(2,5-difluorophenyl)methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391019
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157
2-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978789
(1R,2S,3R,4R)-3-[(2-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292046
3-amino-N-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxamide
CID 115161514
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093
(1R,2S,3S,4S)-3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6593008
3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470679

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 119121716) is 3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is COKXQQKFUIAUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3/c17-11-3-4-12(18)10(6-11)7-19-15(20)13-8-1-2-9(5-8)14(13)16(21)22/h1-4,6,8-9,13-14H,5,7H2,(H,19,20)(H,21,22).
What are the key properties of 3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 119121716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).