(3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H23F3N2O3 — CID 122006288

IUPAC(3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CCCCC1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H23F3N2O3/c1-14(2)6-4-3-5-11(14)19-13(23)20-7-9(12(21)22)10(8-20)15(16,17)18/h9-11H,3-8H2,1-2H3,(H,19,23)(H,21,22)/t9-,10-,11?/m1/s1
InChIKeyGXIJKRRFOIJRAV-DIOIDXFWSA-N
MW336.35 g/mol
LogP2.86
Rot. Bonds2

About (3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122006288) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122006288
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Name(3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CCCCC1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H23F3N2O3/c1-14(2)6-4-3-5-11(14)19-13(23)20-7-9(12(21)22)10(8-20)15(16,17)18/h9-11H,3-8H2,1-2H3,(H,19,23)(H,21,22)/t9-,10-,11?/m1/s1
InChIKeyGXIJKRRFOIJRAV-DIOIDXFWSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[(1-ethylcyclopentyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006668
(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004888
(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014344
(3S,4S)-1-(oxan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122001084
(3S,4S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003874
(3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014555
(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489
(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011425
N-(2,2-dimethylcyclohexyl)morpholine-4-carboxamide
CID 113255358
1-[(2,2-dimethylcyclopentyl)carbamoyl]piperidine-4-carboxylic acid
CID 79877781
(3S,4S)-1-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122010384
(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004387

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122006288) is (3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1(C)CCCCC1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GXIJKRRFOIJRAV-DIOIDXFWSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c1-14(2)6-4-3-5-11(14)19-13(23)20-7-9(12(21)22)10(8-20)15(16,17)18/h9-11H,3-8H2,1-2H3,(H,19,23)(H,21,22)/t9-,10-,11?/m1/s1.
What are the key properties of (3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122006288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).