tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate

C16H29NO5 — CID 59522938

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-15(2,3)21-13(19)17(11-9-7-8-10-12-18)14(20)22-16(4,5)6/h12H,7-11H2,1-6H3
InChIKeySZGXOZXWPHFBDY-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate (PubChem CID 59522938) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate
PubChem CID59522938
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-15(2,3)21-13(19)17(11-9-7-8-10-12-18)14(20)22-16(4,5)6/h12H,7-11H2,1-6H3
InChIKeySZGXOZXWPHFBDY-UHFFFAOYSA-N
XLogP3.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(tert-butoxy)carbonyl]-N-(4-oxobutyl)carbamate
CID 10891497
Carbamic acid, N-methyl-N-(5-oxopentyl)-, 1,1-dimethylethyl ester
CID 118519664
tert-butyl N-(2,2-difluoro-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 162756842
Imidodicarbonic acid, 2-(5-oxopentyl)-, 1,3-bis(1,1-dimethylethyl) ester
CID 11109404
tert-butyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 20593748
tert-butyl N-(6-amino-1-oxohexan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 21923229
tert-butyl N-[(2R)-6-amino-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22874498
tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate
CID 59154295
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2R)-5-oxopentan-2-yl]carbamate
CID 59366894
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(5-oxopentan-2-yl)carbamate
CID 59868543
Methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 87765920
Tert-butyl methyl(6-oxohexyl)carbamate
CID 88898883

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate (CID 59522938) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate is CC(C)(C)OC(=O)N(CCCCCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate?
The InChIKey is SZGXOZXWPHFBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-15(2,3)21-13(19)17(11-9-7-8-10-12-18)14(20)22-16(4,5)6/h12H,7-11H2,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate has a molecular weight of 315.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-oxohexyl)carbamate is sourced from PubChem (CID 59522938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).