[(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate

C12H17F3N2O3 — CID 67293938

IUPAC[(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1CCCC1)[C@H]1CCN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(19)20-17-6-5-8(7-17)10(18)16-9-3-1-2-4-9/h8-9H,1-7H2,(H,16,18)/t8-/m0/s1
InChIKeyAEHUOKKSRSCQNB-QMMMGPOBSA-N
MW294.27 g/mol
LogP1.39
Rot. Bonds3

About [(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate

[(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67293938) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is [(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67293938
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name[(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1CCCC1)[C@H]1CCN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(19)20-17-6-5-8(7-17)10(18)16-9-3-1-2-4-9/h8-9H,1-7H2,(H,16,18)/t8-/m0/s1
InChIKeyAEHUOKKSRSCQNB-QMMMGPOBSA-N
XLogP1.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 67293938) is [(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate is O=C(NC1CCCC1)[C@H]1CCN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is AEHUOKKSRSCQNB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)11(19)20-17-6-5-8(7-17)10(18)16-9-3-1-2-4-9/h8-9H,1-7H2,(H,16,18)/t8-/m0/s1.
What are the key properties of [(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 294.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(cyclopentylcarbamoyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67293938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).