tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate

C20H39NO3 — CID 158175189

IUPACtert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate
SMILESCC(C)(C)CCCCCC(NC(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H39NO3/c1-18(2,3)14-12-10-11-13-15(16(22)19(4,5)6)21-17(23)24-20(7,8)9/h15H,10-14H2,1-9H3,(H,21,23)
InChIKeyGNSHLVDSGMYTQM-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.49
Rot. Bonds7

About tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate

tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate (PubChem CID 158175189) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate
PubChem CID158175189
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Nametert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate
SMILESCC(C)(C)CCCCCC(NC(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H39NO3/c1-18(2,3)14-12-10-11-13-15(16(22)19(4,5)6)21-17(23)24-20(7,8)9/h15H,10-14H2,1-9H3,(H,21,23)
InChIKeyGNSHLVDSGMYTQM-UHFFFAOYSA-N
XLogP5.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2,2,6,6-tetramethyl-3-oxoheptan-4-yl)carbamate
CID 90394148
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate?
The IUPAC name of tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate (CID 158175189) is tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate is CC(C)(C)CCCCCC(NC(=O)OC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate?
The InChIKey is GNSHLVDSGMYTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-18(2,3)14-12-10-11-13-15(16(22)19(4,5)6)21-17(23)24-20(7,8)9/h15H,10-14H2,1-9H3,(H,21,23).
What are the key properties of tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate?
tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate has a molecular weight of 341.54 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate is sourced from PubChem (CID 158175189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).