tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate

C13H24N2O3 — CID 143810553

IUPACtert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate
SMILESCC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(C)=O
InChIInChI=1S/C13H24N2O3/c1-6-11-7-10(8-15(11)9(2)16)14-12(17)18-13(3,4)5/h10-11H,6-8H2,1-5H3,(H,14,17)/t10-,11+/m0/s1
InChIKeyKBTKERVYOIJQMG-WDEREUQCSA-N
MW256.35 g/mol
LogP1.91
Rot. Bonds2

About tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate (PubChem CID 143810553) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate
PubChem CID143810553
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate
SMILESCC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(C)=O
InChIInChI=1S/C13H24N2O3/c1-6-11-7-10(8-15(11)9(2)16)14-12(17)18-13(3,4)5/h10-11H,6-8H2,1-5H3,(H,14,17)/t10-,11+/m0/s1
InChIKeyKBTKERVYOIJQMG-WDEREUQCSA-N
XLogP1.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662907
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
CID 139415640
tert-butyl N-(1-propanoylazetidin-3-yl)carbamate
CID 163264454
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 146394343
3-[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoic acid
CID 112544755
tert-butyl N-[3-[(4-ethylcyclohexyl)amino]cyclopentyl]carbamate
CID 103719843
tert-butyl N-(3-ethyl-4-methylcyclopentyl)carbamate;formic acid
CID 174621376
tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate (CID 143810553) is tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate is CC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(C)=O.
What is the InChIKey of tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate?
The InChIKey is KBTKERVYOIJQMG-WDEREUQCSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-6-11-7-10(8-15(11)9(2)16)14-12(17)18-13(3,4)5/h10-11H,6-8H2,1-5H3,(H,14,17)/t10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 143810553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).