tert-butyl 2,2-diamino-2-cyclohexylacetate

C12H24N2O2 — CID 70137368

IUPACtert-butyl 2,2-diamino-2-cyclohexylacetate
SMILESCC(C)(C)OC(=O)C(N)(N)C1CCCCC1
InChIInChI=1S/C12H24N2O2/c1-11(2,3)16-10(15)12(13,14)9-7-5-4-6-8-9/h9H,4-8,13-14H2,1-3H3
InChIKeyROYFBWQGXNKPNN-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.52
Rot. Bonds2

About tert-butyl 2,2-diamino-2-cyclohexylacetate

tert-butyl 2,2-diamino-2-cyclohexylacetate (PubChem CID 70137368) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is tert-butyl 2,2-diamino-2-cyclohexylacetate.

Molecular Properties

Compound Nametert-butyl 2,2-diamino-2-cyclohexylacetate
PubChem CID70137368
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nametert-butyl 2,2-diamino-2-cyclohexylacetate
SMILESCC(C)(C)OC(=O)C(N)(N)C1CCCCC1
InChIInChI=1S/C12H24N2O2/c1-11(2,3)16-10(15)12(13,14)9-7-5-4-6-8-9/h9H,4-8,13-14H2,1-3H3
InChIKeyROYFBWQGXNKPNN-UHFFFAOYSA-N
XLogP1.52
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-cyclopentyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 123134609
(3R)-3-amino-3-cyclopentyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175307569
tert-butyl 2-amino-2-cyclopropylpropanoate
CID 18379175
methyl (2S)-2-amino-2-cyclohexylpropanoate;hydrochloride
CID 69435032
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl carbamate;methylcyclohexane
CID 143641656
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
tert-butyl 2-amino-3-cyclopropyl-2-methylpropanoate
CID 90204397
tert-butyl carbamate;7-oxabicyclo[4.1.0]heptane
CID 174620186
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl acetate;cyclopropanamine
CID 174763638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-diamino-2-cyclohexylacetate?
The IUPAC name of tert-butyl 2,2-diamino-2-cyclohexylacetate (CID 70137368) is tert-butyl 2,2-diamino-2-cyclohexylacetate.
What is the SMILES notation for tert-butyl 2,2-diamino-2-cyclohexylacetate?
The canonical SMILES for tert-butyl 2,2-diamino-2-cyclohexylacetate is CC(C)(C)OC(=O)C(N)(N)C1CCCCC1.
What is the InChIKey of tert-butyl 2,2-diamino-2-cyclohexylacetate?
The InChIKey is ROYFBWQGXNKPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-11(2,3)16-10(15)12(13,14)9-7-5-4-6-8-9/h9H,4-8,13-14H2,1-3H3.
What are the key properties of tert-butyl 2,2-diamino-2-cyclohexylacetate?
tert-butyl 2,2-diamino-2-cyclohexylacetate has a molecular weight of 228.34 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-diamino-2-cyclohexylacetate is sourced from PubChem (CID 70137368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).