tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate

C13H25NO3 — CID 123558492

IUPACtert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
SMILESCCC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-11(15)10(8-9(2)3)14-12(16)17-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,14,16)
InChIKeyODJZYEMODSBGBV-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate

tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate (PubChem CID 123558492) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
PubChem CID123558492
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
SMILESCCC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-11(15)10(8-9(2)3)14-12(16)17-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,14,16)
InChIKeyODJZYEMODSBGBV-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
CID 174639257
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618
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
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
CID 86715361
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate
CID 61428279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate (CID 123558492) is tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate is CCC(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate?
The InChIKey is ODJZYEMODSBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-11(15)10(8-9(2)3)14-12(16)17-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,14,16).
What are the key properties of tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate?
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate is sourced from PubChem (CID 123558492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).