ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid

C10H16F3NO4 — CID 70429209

IUPACethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15NO2.C2HF3O2/c1-2-11-8(10)6-7-4-3-5-9-7;3-2(4,5)1(6)7/h7,9H,2-6H2,1H3;(H,6,7)/t7-;/m0./s1
InChIKeyNBIWXGXHKXYUCJ-FJXQXJEOSA-N
MW271.23 g/mol
LogP1.32
Rot. Bonds3

About ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70429209) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID70429209
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15NO2.C2HF3O2/c1-2-11-8(10)6-7-4-3-5-9-7;3-2(4,5)1(6)7/h7,9H,2-6H2,1H3;(H,6,7)/t7-;/m0./s1
InChIKeyNBIWXGXHKXYUCJ-FJXQXJEOSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate
CID 121003731
Ethyl 2-(pyrrolidin-2-yl)acetate hydrochloride
CID 50988249
Ethyl 2-(pyrrolidin-2-yl)acetate
CID 336545
Methyl 2-[(2R)-4,4-difluoropyrrolidin-2-yl]acetate;hydrochloride
CID 155858345
methyl 2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetate
CID 68254443
2-(4,4-Difluoropyrrolidin-2-yl)acetic acid
CID 118102661
(R)-2-(4,4-Difluoropyrrolidin-2-yl)acetic acid
CID 131003253
Ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate
CID 175429960
methyl 2-[(2S)-pyrrolidin-1-ium-2-yl]acetate;2,2,2-trifluoroacetate
CID 10634877
2-[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrolidin-2-yl]acetic acid
CID 54962032
Methyl 2-(4-fluoropyrrolidin-2-yl)acetate
CID 77442892
Methyl 2-fluoro-2-pyrrolidin-2-ylacetate
CID 105431567

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid (CID 70429209) is ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)C[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is NBIWXGXHKXYUCJ-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H15NO2.C2HF3O2/c1-2-11-8(10)6-7-4-3-5-9-7;3-2(4,5)1(6)7/h7,9H,2-6H2,1H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 271.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-pyrrolidin-2-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70429209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).