(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H20FNO3 — CID 140640630

IUPAC(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NC1CCCCC1F)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O
InChIInChI=1S/C15H20FNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h5-6,8-13H,1-4,7H2,(H,17,18)(H,19,20)/t8?,9?,10?,11?,12-,13+/m1/s1
InChIKeyXBHVEMHLEADTCP-DRKGDNKPSA-N
MW281.33 g/mol
LogP1.91
Rot. Bonds3

About (2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 140640630) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID140640630
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NC1CCCCC1F)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O
InChIInChI=1S/C15H20FNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h5-6,8-13H,1-4,7H2,(H,17,18)(H,19,20)/t8?,9?,10?,11?,12-,13+/m1/s1
InChIKeyXBHVEMHLEADTCP-DRKGDNKPSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.91
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-[(Butylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-{[3-(2-Oxopyrrolidin-1-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17381921
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2862533
3-({[2-(1-Cyclohexen-1-yl)ethyl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4132674
6-(Cyclohexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2901796
6-Cyclohexylcarbamoyl-4-methyl-cyclohex-3-enecarboxylic acid
CID 3151041
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
6-{[(1-Bicyclo[2.2.1]hept-2-ylethyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 2932593
3-(N-Cyclohexylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 4301998
6-(Cyclopentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2931920
3-(Cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931588

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 140640630) is (2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(NC1CCCCC1F)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XBHVEMHLEADTCP-DRKGDNKPSA-N. The full InChI is InChI=1S/C15H20FNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h5-6,8-13H,1-4,7H2,(H,17,18)(H,19,20)/t8?,9?,10?,11?,12-,13+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 140640630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).