methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C13H24N2O4 — CID 141387575

IUPACmethyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCO[C@H]1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C13H24N2O4/c1-5-19-10-6-7-15(8-10)12(16)11(9(2)3)14-13(17)18-4/h9-11H,5-8H2,1-4H3,(H,14,17)/t10-,11-/m0/s1
InChIKeyQIASXVJSYGHBON-QWRGUYRKSA-N
MW272.34 g/mol
LogP1.00
Rot. Bonds5

About methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 141387575) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID141387575
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCO[C@H]1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C13H24N2O4/c1-5-19-10-6-7-15(8-10)12(16)11(9(2)3)14-13(17)18-4/h9-11H,5-8H2,1-4H3,(H,14,17)/t10-,11-/m0/s1
InChIKeyQIASXVJSYGHBON-QWRGUYRKSA-N
XLogP1.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 141387575) is methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCO[C@H]1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QIASXVJSYGHBON-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-5-19-10-6-7-15(8-10)12(16)11(9(2)3)14-13(17)18-4/h9-11H,5-8H2,1-4H3,(H,14,17)/t10-,11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 272.34 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-ethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141387575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).