(2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate

C16H26F3N3O3 — CID 86639175

IUPAC(2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NCC[N+]12CCC(CC1)CC2)[C@@H]1CCCN1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H25N3O.C2HF3O2/c18-14(13-2-1-6-15-13)16-7-11-17-8-3-12(4-9-17)5-10-17;3-2(4,5)1(6)7/h12-13,15H,1-11H2;(H,6,7)/t12?,13-,17?;/m0./s1
InChIKeyDKDFEKGKUFLQCI-JIOLICJLSA-N
MW365.40 g/mol
LogP-0.22
Rot. Bonds4

About (2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate

(2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 86639175) has the molecular formula C16H26F3N3O3 and a molecular weight of 365.40 g/mol. Its IUPAC name is (2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID86639175
Molecular FormulaC16H26F3N3O3
Molecular Weight365.40 g/mol
Exact Mass365.19
IUPAC Name(2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NCC[N+]12CCC(CC1)CC2)[C@@H]1CCCN1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H25N3O.C2HF3O2/c18-14(13-2-1-6-15-13)16-7-11-17-8-3-12(4-9-17)5-10-17;3-2(4,5)1(6)7/h12-13,15H,1-11H2;(H,6,7)/t12?,13-,17?;/m0./s1
InChIKeyDKDFEKGKUFLQCI-JIOLICJLSA-N
XLogP-0.22
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(2S)-1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685752
(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
CID 138685754
[(2S)-pyrrolidin-2-yl]-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 166085559
1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 174209910
(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 174209911
Pyrrolidin-2-yl-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 174210015
2-[4-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175527978
N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110291718
Tfa-DL-Pro-Val-piperidide
CID 110349105
N-(3-methyl-2-piperidin-1-ylbutyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110402890
N-[2-(4-methylpiperidin-1-yl)propyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 112502489
N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119336683

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of (2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate (CID 86639175) is (2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate is O=C(NCC[N+]12CCC(CC1)CC2)[C@@H]1CCCN1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is DKDFEKGKUFLQCI-JIOLICJLSA-N. The full InChI is InChI=1S/C14H25N3O.C2HF3O2/c18-14(13-2-1-6-15-13)16-7-11-17-8-3-12(4-9-17)5-10-17;3-2(4,5)1(6)7/h12-13,15H,1-11H2;(H,6,7)/t12?,13-,17?;/m0./s1.
What are the key properties of (2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate?
(2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 365.40 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 86639175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).