(2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate

C11H10ClF3N2O2 — CID 11899341

IUPAC(2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCN1c1[nH+]cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O2/c12-7-4-6(11(13,14)15)5-16-9(7)17-3-1-2-8(17)10(18)19/h4-5,8H,1-3H2,(H,18,19)/t8-/m0/s1
InChIKeyWXKOCGWNMDEHQU-QMMMGPOBSA-N
MW294.66 g/mol
LogP0.89
Rot. Bonds2

About (2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate

(2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate (PubChem CID 11899341) has the molecular formula C11H10ClF3N2O2 and a molecular weight of 294.66 g/mol. Its IUPAC name is (2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate
PubChem CID11899341
Molecular FormulaC11H10ClF3N2O2
Molecular Weight294.66 g/mol
Exact Mass294.04
IUPAC Name(2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCN1c1[nH+]cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O2/c12-7-4-6(11(13,14)15)5-16-9(7)17-3-1-2-8(17)10(18)19/h4-5,8H,1-3H2,(H,18,19)/t8-/m0/s1
InChIKeyWXKOCGWNMDEHQU-QMMMGPOBSA-N
XLogP0.89
TPSA57.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.66
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 7222243
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9272851
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110208974
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 9224662
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032254
4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9152277
1-(benzenesulfonyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7222249
1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8574109
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid
CID 61370313
2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-N-cyclopropylacetamide
CID 9025331
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 9366754

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate (CID 11899341) is (2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate is O=C([O-])[C@@H]1CCCN1c1[nH+]cc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is WXKOCGWNMDEHQU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10ClF3N2O2/c12-7-4-6(11(13,14)15)5-16-9(7)17-3-1-2-8(17)10(18)19/h4-5,8H,1-3H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate?
(2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 294.66 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11899341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).