butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate

C16H28N2O3 — CID 88673078

IUPACbutyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate
SMILESCCCCOC(=O)NC1(C)CC(C)(C)CC(C)(N=C=O)C1
InChIInChI=1S/C16H28N2O3/c1-6-7-8-21-13(20)18-16(5)10-14(2,3)9-15(4,11-16)17-12-19/h6-11H2,1-5H3,(H,18,20)
InChIKeyDTBHFILWZNVXGH-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.58
Rot. Bonds5

About butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate

butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate (PubChem CID 88673078) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate.

Molecular Properties

Compound Namebutyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate
PubChem CID88673078
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Namebutyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate
SMILESCCCCOC(=O)NC1(C)CC(C)(C)CC(C)(N=C=O)C1
InChIInChI=1S/C16H28N2O3/c1-6-7-8-21-13(20)18-16(5)10-14(2,3)9-15(4,11-16)17-12-19/h6-11H2,1-5H3,(H,18,20)
InChIKeyDTBHFILWZNVXGH-UHFFFAOYSA-N
XLogP3.58
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 176774636
butyl N-(1-formylcyclopentyl)carbamate
CID 87815678
2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 21156064
decyl 1-(butoxycarbonylamino)cyclopentane-1-carboxylate
CID 91728459
hexyl N-(1,2,2-trimethylcyclohexyl)carbamate
CID 141284658
butoxycarbonylcarbamic acid
CID 22136826
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 142770238
butyl N-(6-azaspiro[2.5]octan-2-yl)carbamate
CID 139641646
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431
octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734443

Frequently Asked Questions

What is the IUPAC name of butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate?
The IUPAC name of butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate (CID 88673078) is butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate.
What is the SMILES notation for butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate?
The canonical SMILES for butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate is CCCCOC(=O)NC1(C)CC(C)(C)CC(C)(N=C=O)C1.
What is the InChIKey of butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate?
The InChIKey is DTBHFILWZNVXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-6-7-8-21-13(20)18-16(5)10-14(2,3)9-15(4,11-16)17-12-19/h6-11H2,1-5H3,(H,18,20).
What are the key properties of butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate?
butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate has a molecular weight of 296.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate is sourced from PubChem (CID 88673078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).