tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate

C11H19NO3 — CID 96612564

IUPACtert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
SMILESCC[C@H]1C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-5-8-9(13)6-7-12(8)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyKOGHTCGZWGNIHU-QMMMGPOBSA-N
MW213.28 g/mol
LogP1.97
Rot. Bonds1

About tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate

tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate (PubChem CID 96612564) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
PubChem CID96612564
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
SMILESCC[C@H]1C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-5-8-9(13)6-7-12(8)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyKOGHTCGZWGNIHU-QMMMGPOBSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519
tert-butyl 2-(2-hydroxypropyl)-3-oxopyrrolidine-1-carboxylate
CID 83488081
3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid
CID 68510685
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957231
tert-butyl 3-propan-2-ylidene-2-prop-2-enylpyrrolidine-1-carboxylate
CID 71473269
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate (CID 96612564) is tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate is CC[C@H]1C(=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate?
The InChIKey is KOGHTCGZWGNIHU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-8-9(13)6-7-12(8)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 96612564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).