tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate

C12H22N2O4 — CID 77402680

IUPACtert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate
SMILESCCNC(=O)OC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O4/c1-5-13-10(15)17-9-6-7-14(8-9)11(16)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyFZJWHJKUPJLXAS-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate

tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate (PubChem CID 77402680) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate
PubChem CID77402680
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate
SMILESCCNC(=O)OC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O4/c1-5-13-10(15)17-9-6-7-14(8-9)11(16)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyFZJWHJKUPJLXAS-UHFFFAOYSA-N
XLogP1.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate
CID 169298617
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate
CID 70848392
tert-butyl 3-(azetidin-3-yloxy)pyrrolidine-1-carboxylate
CID 167488557
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate (CID 77402680) is tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate is CCNC(=O)OC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate?
The InChIKey is FZJWHJKUPJLXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-5-13-10(15)17-9-6-7-14(8-9)11(16)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate?
tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 77402680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).