tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

C13H25NO4 — CID 173092430

IUPACtert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILESCC(OC(C)(C)C)[C@@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-9(17-12(2,3)4)10(8-15)14-11(16)18-13(5,6)7/h8-10H,1-7H3,(H,14,16)/t9?,10-/m1/s1
InChIKeyIRYXAHFAZQJZCZ-QVDQXJPCSA-N
MW259.35 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (PubChem CID 173092430) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
PubChem CID173092430
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILESCC(OC(C)(C)C)[C@@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-9(17-12(2,3)4)10(8-15)14-11(16)18-13(5,6)7/h8-10H,1-7H3,(H,14,16)/t9?,10-/m1/s1
InChIKeyIRYXAHFAZQJZCZ-QVDQXJPCSA-N
XLogP2.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 51050043
3-[(2-methylpropan-2-yl)oxy]-N-[[3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]butanamide
CID 167144990
tert-butyl N-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]carbamate
CID 54105539
tert-butyl N-[(E)-2-methylhex-4-en-3-yl]carbamate
CID 15936517
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate
CID 146780831
chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 165453689
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate
CID 167012498
tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate
CID 174369964

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (CID 173092430) is tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is CC(OC(C)(C)C)[C@@H](C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The InChIKey is IRYXAHFAZQJZCZ-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(17-12(2,3)4)10(8-15)14-11(16)18-13(5,6)7/h8-10H,1-7H3,(H,14,16)/t9?,10-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 173092430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).