tert-butyl N-(5-oxoheptan-3-yl)carbamate

C12H23NO3 — CID 163397442

IUPACtert-butyl N-(5-oxoheptan-3-yl)carbamate
SMILESCCC(=O)CC(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-9(8-10(14)7-2)13-11(15)16-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15)
InChIKeyLQGJWPZEUCMTDQ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-(5-oxoheptan-3-yl)carbamate

tert-butyl N-(5-oxoheptan-3-yl)carbamate (PubChem CID 163397442) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-(5-oxoheptan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-oxoheptan-3-yl)carbamate
PubChem CID163397442
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-(5-oxoheptan-3-yl)carbamate
SMILESCCC(=O)CC(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-9(8-10(14)7-2)13-11(15)16-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15)
InChIKeyLQGJWPZEUCMTDQ-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-(1-amino-1-sulfanylidenepentan-3-yl)carbamate
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tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-[1-(2,2-dimethylhydrazinyl)-1-oxopentan-3-yl]carbamate
CID 116850092
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-(1-cyclopropyl-3-oxopentyl)carbamate
CID 165465125
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-oxoheptan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5-oxoheptan-3-yl)carbamate (CID 163397442) is tert-butyl N-(5-oxoheptan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-oxoheptan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-oxoheptan-3-yl)carbamate is CCC(=O)CC(CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-oxoheptan-3-yl)carbamate?
The InChIKey is LQGJWPZEUCMTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-9(8-10(14)7-2)13-11(15)16-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15).
What are the key properties of tert-butyl N-(5-oxoheptan-3-yl)carbamate?
tert-butyl N-(5-oxoheptan-3-yl)carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-oxoheptan-3-yl)carbamate is sourced from PubChem (CID 163397442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).