ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate

C16H32N2O4 — CID 158492802

IUPACethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate
SMILESCCOC(=O)NCCCCC(CC(C)(C)C)NC(=O)OCC
InChIInChI=1S/C16H32N2O4/c1-6-21-14(19)17-11-9-8-10-13(12-16(3,4)5)18-15(20)22-7-2/h13H,6-12H2,1-5H3,(H,17,19)(H,18,20)
InChIKeyHIXFNTRIXUPNLN-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.45
Rot. Bonds9

About ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate

ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate (PubChem CID 158492802) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate
PubChem CID158492802
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Nameethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate
SMILESCCOC(=O)NCCCCC(CC(C)(C)C)NC(=O)OCC
InChIInChI=1S/C16H32N2O4/c1-6-21-14(19)17-11-9-8-10-13(12-16(3,4)5)18-15(20)22-7-2/h13H,6-12H2,1-5H3,(H,17,19)(H,18,20)
InChIKeyHIXFNTRIXUPNLN-UHFFFAOYSA-N
XLogP3.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
ethyl N-[7-(ethoxycarbonylamino)-2,3-dimethylheptan-2-yl]carbamate
CID 22635139
ethyl N-(4,4-dihydroxybutyl)carbamate
CID 87555159
methylamino 2,6-bis(ethoxycarbonylamino)hexanoate
CID 121420951
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
ethyl N-(4,4,5,5-tetramethylhexyl)carbamate
CID 59093404
ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane
CID 163834856
ethyl 2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603912
ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603854
2-ethoxyethyl N-[6-(2-ethoxyethoxycarbonylamino)hexan-2-yl]carbamate
CID 153316173
ethyl N-(6-bromohexyl)carbamate
CID 87279639
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272

Frequently Asked Questions

What is the IUPAC name of ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate?
The IUPAC name of ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate (CID 158492802) is ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate.
What is the SMILES notation for ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate?
The canonical SMILES for ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate is CCOC(=O)NCCCCC(CC(C)(C)C)NC(=O)OCC.
What is the InChIKey of ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate?
The InChIKey is HIXFNTRIXUPNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-6-21-14(19)17-11-9-8-10-13(12-16(3,4)5)18-15(20)22-7-2/h13H,6-12H2,1-5H3,(H,17,19)(H,18,20).
What are the key properties of ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate?
ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate has a molecular weight of 316.44 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate is sourced from PubChem (CID 158492802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).