methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C14H22F3NO6 — CID 25229286

IUPACmethyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC[C@]1(C(=O)OC)CC[C@H](CCC(=O)OC)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21NO4.C2HF3O2/c1-4-12(11(15)17-3)8-7-9(13-12)5-6-10(14)16-2;3-2(4,5)1(6)7/h9,13H,4-8H2,1-3H3;(H,6,7)/t9-,12+;/m0./s1
InChIKeyKCXBZTUHFDQTSO-PKKHVXKMSA-N
MW357.33 g/mol
LogP1.65
Rot. Bonds5

About methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 25229286) has the molecular formula C14H22F3NO6 and a molecular weight of 357.33 g/mol. Its IUPAC name is methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID25229286
Molecular FormulaC14H22F3NO6
Molecular Weight357.33 g/mol
Exact Mass357.14
IUPAC Namemethyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC[C@]1(C(=O)OC)CC[C@H](CCC(=O)OC)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21NO4.C2HF3O2/c1-4-12(11(15)17-3)8-7-9(13-12)5-6-10(14)16-2;3-2(4,5)1(6)7/h9,13H,4-8H2,1-3H3;(H,6,7)/t9-,12+;/m0./s1
InChIKeyKCXBZTUHFDQTSO-PKKHVXKMSA-N
XLogP1.65
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl (2R,5S)-2-ethyl-5-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25229294
methyl 3-(oxan-4-yl)propanoate
CID 55296577
methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 158638631
cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate
CID 10945512
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
1-(2-methoxyethyl)cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 175167860
methyl 3-(3-hydroxypiperidin-4-yl)propanoate
CID 105442552
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 167720931
methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174559778
3-cyclopropyl-1-(2-ethylpyrrolidin-2-yl)propan-1-one
CID 116608261
2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride
CID 67719383
6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
CID 544166

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 25229286) is methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is CC[C@]1(C(=O)OC)CC[C@H](CCC(=O)OC)N1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is KCXBZTUHFDQTSO-PKKHVXKMSA-N. The full InChI is InChI=1S/C12H21NO4.C2HF3O2/c1-4-12(11(15)17-3)8-7-9(13-12)5-6-10(14)16-2;3-2(4,5)1(6)7/h9,13H,4-8H2,1-3H3;(H,6,7)/t9-,12+;/m0./s1.
What are the key properties of methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 357.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25229286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).