(3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate

C12H19F3N2O3 — CID 87343540

IUPAC(3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NC1CCCC1)[C@H]1CC[NH2+]C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H18N2O.C2HF3O2/c13-10(8-5-6-11-7-8)12-9-3-1-2-4-9;3-2(4,5)1(6)7/h8-9,11H,1-7H2,(H,12,13);(H,6,7)/t8-;/m0./s1
InChIKeyIHVVGBGWHAOTJS-QRPNPIFTSA-N
MW296.29 g/mol
LogP-1.07
Rot. Bonds2

About (3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate

(3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 87343540) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is (3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
PubChem CID87343540
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name(3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NC1CCCC1)[C@H]1CC[NH2+]C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H18N2O.C2HF3O2/c13-10(8-5-6-11-7-8)12-9-3-1-2-4-9;3-2(4,5)1(6)7/h8-9,11H,1-7H2,(H,12,13);(H,6,7)/t8-;/m0./s1
InChIKeyIHVVGBGWHAOTJS-QRPNPIFTSA-N
XLogP-1.07
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of (3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate (CID 87343540) is (3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for (3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for (3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate is O=C(NC1CCCC1)[C@H]1CC[NH2+]C1.O=C([O-])C(F)(F)F.
What is the InChIKey of (3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is IHVVGBGWHAOTJS-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H18N2O.C2HF3O2/c13-10(8-5-6-11-7-8)12-9-3-1-2-4-9;3-2(4,5)1(6)7/h8-9,11H,1-7H2,(H,12,13);(H,6,7)/t8-;/m0./s1.
What are the key properties of (3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
(3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 296.29 g/mol, XLogP of -1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87343540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).