methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 161244397

IUPACmethyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-9-6(8)5-3-2-4-7-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7)
InChIKeyVAKZMPGVCAUFPQ-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.54
Rot. Bonds1

About methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 161244397) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID161244397
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Namemethyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-9-6(8)5-3-2-4-7-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7)
InChIKeyVAKZMPGVCAUFPQ-UHFFFAOYSA-N
XLogP0.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 46863476
methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174559778
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 21080202
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
CID 168976255
methyl 1,4-diazepane-2-carboxylate
CID 45358161
(2-carbamoylhydrazinyl) (2S)-pyrrolidine-2-carboxylate
CID 57173550
CID 123220286
CID 123220286
[(2R)-pyrrolidin-2-yl] (2R)-pyrrolidine-2-carboxylate
CID 162533154
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560

Frequently Asked Questions

What is the IUPAC name of methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 161244397) is methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is VAKZMPGVCAUFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-9-6(8)5-3-2-4-7-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7).
What are the key properties of methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161244397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).