(1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid

C16H22F3NO3 — CID 138027305

IUPAC(1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C(O)C1C[C@@H]2C[C@H](NC(=O)C3CCC(C(F)(F)F)CC3)[C@@H]2C1
InChIInChI=1S/C16H22F3NO3/c17-16(18,19)11-3-1-8(2-4-11)14(21)20-13-7-9-5-10(15(22)23)6-12(9)13/h8-13H,1-7H2,(H,20,21)(H,22,23)/t8?,9-,10?,11?,12-,13+/m1/s1
InChIKeyVWSHLFMMEMBOSO-IPTRIVNQSA-N
MW333.35 g/mol
LogP2.97
Rot. Bonds3

About (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid

(1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 138027305) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID138027305
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name(1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C(O)C1C[C@@H]2C[C@H](NC(=O)C3CCC(C(F)(F)F)CC3)[C@@H]2C1
InChIInChI=1S/C16H22F3NO3/c17-16(18,19)11-3-1-8(2-4-11)14(21)20-13-7-9-5-10(15(22)23)6-12(9)13/h8-13H,1-7H2,(H,20,21)(H,22,23)/t8?,9-,10?,11?,12-,13+/m1/s1
InChIKeyVWSHLFMMEMBOSO-IPTRIVNQSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid with MolForge

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Related Compounds

4-[(2-cyclohexylcyclopropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673884
(1R,5R,6R)-6-(1,4-dithiane-2-carbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 167836557
(1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 138027310
3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid
CID 129470119
N-cyclopropyl-3-(trifluoromethyl)cyclopentane-1-carboxamide
CID 126783084
4-[(2-methylcyclopropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784706
N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]cyclopentanecarboxamide
CID 124785473
N-(2-aminocyclopropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81470117
4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63997990
4-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 120524479
N-[2-(bromomethyl)cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106367196
4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide
CID 55517058

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid (CID 138027305) is (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid is O=C(O)C1C[C@@H]2C[C@H](NC(=O)C3CCC(C(F)(F)F)CC3)[C@@H]2C1.
What is the InChIKey of (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is VWSHLFMMEMBOSO-IPTRIVNQSA-N. The full InChI is InChI=1S/C16H22F3NO3/c17-16(18,19)11-3-1-8(2-4-11)14(21)20-13-7-9-5-10(15(22)23)6-12(9)13/h8-13H,1-7H2,(H,20,21)(H,22,23)/t8?,9-,10?,11?,12-,13+/m1/s1.
What are the key properties of (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
(1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 333.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-6-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 138027305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).