tert-butyl 1,3-diaminocyclobutane-1-carboxylate

C9H18N2O2 — CID 141497199

IUPACtert-butyl 1,3-diaminocyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)CC(N)C1
InChIInChI=1S/C9H18N2O2/c1-8(2,3)13-7(12)9(11)4-6(10)5-9/h6H,4-5,10-11H2,1-3H3
InChIKeyQHFHVAFTZAZYJG-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.15
Rot. Bonds1

About tert-butyl 1,3-diaminocyclobutane-1-carboxylate

tert-butyl 1,3-diaminocyclobutane-1-carboxylate (PubChem CID 141497199) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl 1,3-diaminocyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3-diaminocyclobutane-1-carboxylate
PubChem CID141497199
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nametert-butyl 1,3-diaminocyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)CC(N)C1
InChIInChI=1S/C9H18N2O2/c1-8(2,3)13-7(12)9(11)4-6(10)5-9/h6H,4-5,10-11H2,1-3H3
InChIKeyQHFHVAFTZAZYJG-UHFFFAOYSA-N
XLogP0.15
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 125426362
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tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
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tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
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tert-butyl 6-amino-1-azaspiro[3.3]heptane-1-carboxylate
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trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
CID 174428649
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CID 124868145
tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate
CID 167718131
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
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cis-tert-butyl (1S,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 68578844
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-diaminocyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 1,3-diaminocyclobutane-1-carboxylate (CID 141497199) is tert-butyl 1,3-diaminocyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 1,3-diaminocyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 1,3-diaminocyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1(N)CC(N)C1.
What is the InChIKey of tert-butyl 1,3-diaminocyclobutane-1-carboxylate?
The InChIKey is QHFHVAFTZAZYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-8(2,3)13-7(12)9(11)4-6(10)5-9/h6H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 1,3-diaminocyclobutane-1-carboxylate?
tert-butyl 1,3-diaminocyclobutane-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-diaminocyclobutane-1-carboxylate is sourced from PubChem (CID 141497199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).