1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid

C12H16F3NO3 — CID 124590858

IUPAC1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)CC1
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)7-2-1-3-8(6-7)16-9(17)11(4-5-11)10(18)19/h7-8H,1-6H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1
InChIKeyCNSQXFBTGZCUGE-SFYZADRCSA-N
MW279.26 g/mol
LogP2.09
Rot. Bonds3

About 1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 124590858) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID124590858
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)CC1
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)7-2-1-3-8(6-7)16-9(17)11(4-5-11)10(18)19/h7-8H,1-6H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1
InChIKeyCNSQXFBTGZCUGE-SFYZADRCSA-N
XLogP2.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 124590858) is 1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is CNSQXFBTGZCUGE-SFYZADRCSA-N. The full InChI is InChI=1S/C12H16F3NO3/c13-12(14,15)7-2-1-3-8(6-7)16-9(17)11(4-5-11)10(18)19/h7-8H,1-6H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1.
What are the key properties of 1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124590858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).