tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C12H21NO4 — CID 22184663

IUPACtert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-5-9(8-13)7-10(14)16-4/h9H,5-8H2,1-4H3
InChIKeyLEOQXSJKDMPQCT-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 22184663) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID22184663
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-5-9(8-13)7-10(14)16-4/h9H,5-8H2,1-4H3
InChIKeyLEOQXSJKDMPQCT-UHFFFAOYSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl (3S)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]pyrrolidine-1-carboxylate
CID 157049193
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3S,5S)-3-hydroxy-5-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177330273
tert-butyl 3-[[(3-methoxy-3-methylbutyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242498
tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]pyrrolidine-1-carboxylate
CID 122237136
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 22184663) is tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is COC(=O)CC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is LEOQXSJKDMPQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-5-9(8-13)7-10(14)16-4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22184663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).