cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid

C11H17F3N2O3 — CID 114173658

IUPACcis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)4-1-5-15-10(19)16-8-3-2-7(6-8)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)/t7-,8+/m1/s1
InChIKeyGYFCZPQYFLFUAQ-SFYZADRCSA-N
MW282.26 g/mol
LogP1.88
Rot. Bonds5

About cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid (PubChem CID 114173658) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
PubChem CID114173658
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Namecis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(NCCCC(F)(F)F)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)4-1-5-15-10(19)16-8-3-2-7(6-8)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)/t7-,8+/m1/s1
InChIKeyGYFCZPQYFLFUAQ-SFYZADRCSA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175732
3-(2,2,2-trifluoroethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66032016
3-(2-cyclopropylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66032847
cis-(1R,3S)-3-[(5-amino-5-oxopentyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173693
cis-(1S,3R)-3-(4,4,4-trifluorobutanoylamino)cyclopentane-1-carboxylic acid
CID 120676611
cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320461
4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000907
cis-(1R,3S)-3-(ethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321445
2-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid
CID 106744460
cis-(1R,3S)-3-(2,2-dimethylpropylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319362
3-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66030259
cis-(1R,3S)-3-(2-butoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319606

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid (CID 114173658) is cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid is O=C(NCCCC(F)(F)F)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is GYFCZPQYFLFUAQ-SFYZADRCSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)4-1-5-15-10(19)16-8-3-2-7(6-8)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)/t7-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114173658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).