tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate

C15H29NO2 — CID 125425759

IUPACtert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-13(2,3)11-7-9-15(16,10-8-11)12(17)18-14(4,5)6/h11H,7-10,16H2,1-6H3
InChIKeyMSMPBLWYABILBQ-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.26
Rot. Bonds1

About tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate

tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate (PubChem CID 125425759) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
PubChem CID125425759
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nametert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-13(2,3)11-7-9-15(16,10-8-11)12(17)18-14(4,5)6/h11H,7-10,16H2,1-6H3
InChIKeyMSMPBLWYABILBQ-UHFFFAOYSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 142653726
tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
CID 155469441
tert-butyl (1R,3R,4R)-1-amino-3,4-dimethylcyclohexane-1-carboxylate
CID 125426362
tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
CID 174428649
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 67155743
methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate
CID 60797220
tert-butyl (3R)-3-aminothiolane-3-carboxylate
CID 124868145
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride
CID 67170841
trans-(1S,3R)-1-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 69457377
bis(4-tert-butyl-1-methylcyclohexyl) carbonate
CID 135314493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate (CID 125425759) is tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1(N)CCC(C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is MSMPBLWYABILBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-13(2,3)11-7-9-15(16,10-8-11)12(17)18-14(4,5)6/h11H,7-10,16H2,1-6H3.
What are the key properties of tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate?
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 255.40 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 125425759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).