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

C10H15F3N2O3 — CID 86615823

IUPAC(3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NC1CC1)[C@H]1CC[NH2+]C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF3O2/c11-8(10-7-1-2-7)6-3-4-9-5-6;3-2(4,5)1(6)7/h6-7,9H,1-5H2,(H,10,11);(H,6,7)/t6-;/m0./s1
InChIKeyIOXTWOZEUURINY-RGMNGODLSA-N
MW268.23 g/mol
LogP-1.85
Rot. Bonds2

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

(3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 86615823) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is (3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
PubChem CID86615823
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name(3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NC1CC1)[C@H]1CC[NH2+]C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF3O2/c11-8(10-7-1-2-7)6-3-4-9-5-6;3-2(4,5)1(6)7/h6-7,9H,1-5H2,(H,10,11);(H,6,7)/t6-;/m0./s1
InChIKeyIOXTWOZEUURINY-RGMNGODLSA-N
XLogP-1.85
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of (3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate (CID 86615823) is (3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for (3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for (3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate is O=C(NC1CC1)[C@H]1CC[NH2+]C1.O=C([O-])C(F)(F)F.
What is the InChIKey of (3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is IOXTWOZEUURINY-RGMNGODLSA-N. The full InChI is InChI=1S/C8H14N2O.C2HF3O2/c11-8(10-7-1-2-7)6-3-4-9-5-6;3-2(4,5)1(6)7/h6-7,9H,1-5H2,(H,10,11);(H,6,7)/t6-;/m0./s1.
What are the key properties of (3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
(3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 268.23 g/mol, XLogP of -1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropylpyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 86615823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).