tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate

C12H21NO4 — CID 130904082

IUPACtert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate
SMILESCC[C@H]1OC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C12H21NO4/c1-6-8-7(2)9(10(14)16-8)13-11(15)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,15)/t7-,8+,9+/m0/s1
InChIKeyNBIACQCLXRBKDL-DJLDLDEBSA-N
MW243.30 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate

tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate (PubChem CID 130904082) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate
PubChem CID130904082
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate
SMILESCC[C@H]1OC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C12H21NO4/c1-6-8-7(2)9(10(14)16-8)13-11(15)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,15)/t7-,8+,9+/m0/s1
InChIKeyNBIACQCLXRBKDL-DJLDLDEBSA-N
XLogP1.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-(5-oxo-4,4-dipropyloxolan-3-yl)carbamate
CID 11021525
Furan-3-carbamic acid, tetrahydro-5,5-dimethyl-2-oxo-, ethyl ester
CID 53715
2-{[(Tert-butoxy)carbonyl]amino}-3-(oxolan-2-yl)propanoic acid
CID 64147135
ethyl N-[(3S)-5-oxo-4,4-dipropyloxolan-3-yl]carbamate
CID 9816558
tert-butyl N-[(3S)-5-oxo-4,4-dipropyloxolan-3-yl]carbamate
CID 9947767
5-methyl-N-[(3S)-2-oxooxolan-3-yl]hexanamide
CID 171350040
Ethyl 2-((tert-butoxycarbonyl)amino)-3-cyclobutylpropanoate
CID 16087190
Boc-L-cyclopropyl-ala-oh methyl ester
CID 9834698
methyl (2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12162126
Ethyl 4,4,5,5,6,6,6-heptafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 140160511
2-Methylpropyl 4,4,5,5,6,6,6-heptafluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 140203706
Tert-butyl 2-(ethoxycarbonylamino)-4,4,5,5,6,6,6-heptafluoro-3-methylhexanoate
CID 140203739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate (CID 130904082) is tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate is CC[C@H]1OC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate?
The InChIKey is NBIACQCLXRBKDL-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-8-7(2)9(10(14)16-8)13-11(15)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,15)/t7-,8+,9+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate?
tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate has a molecular weight of 243.30 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate is sourced from PubChem (CID 130904082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).