tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate

C12H21NO4 — CID 10776618

IUPACtert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)C=O
InChIInChI=1S/C12H21NO4/c1-8(2)6-9(10(15)7-14)13-11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,16)/t9-/m1/s1
InChIKeyPDEPVOBPZZGECG-SECBINFHSA-N
MW243.30 g/mol
LogP1.69
Rot. Bonds5

About tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate

tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate (PubChem CID 10776618) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
PubChem CID10776618
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)C=O
InChIInChI=1S/C12H21NO4/c1-8(2)6-9(10(15)7-14)13-11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,16)/t9-/m1/s1
InChIKeyPDEPVOBPZZGECG-SECBINFHSA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
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tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
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(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
CID 174639257
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
tert-butyl N-[(2R,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate (CID 10776618) is tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate is CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)C=O.
What is the InChIKey of tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate?
The InChIKey is PDEPVOBPZZGECG-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)6-9(10(15)7-14)13-11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,16)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate?
tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate has a molecular weight of 243.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate is sourced from PubChem (CID 10776618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).