tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid

C12H23NO4 — CID 174428649

IUPACtert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
SMILESCC(C)(C)OC(=O)C1(N)CCCCC1.O=CO
InChIInChI=1S/C11H21NO2.CH2O2/c1-10(2,3)14-9(13)11(12)7-5-4-6-8-11;2-1-3/h4-8,12H2,1-3H3;1H,(H,2,3)
InChIKeyGIUFELRGULSLIB-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.69
Rot. Bonds1

About tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid

tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid (PubChem CID 174428649) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid.

Molecular Properties

Compound Nametert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
PubChem CID174428649
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
SMILESCC(C)(C)OC(=O)C1(N)CCCCC1.O=CO
InChIInChI=1S/C11H21NO2.CH2O2/c1-10(2,3)14-9(13)11(12)7-5-4-6-8-11;2-1-3/h4-8,12H2,1-3H3;1H,(H,2,3)
InChIKeyGIUFELRGULSLIB-UHFFFAOYSA-N
XLogP1.69
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
CID 155469441
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759
tert-butyl (1R,3R,4R)-1-amino-3,4-dimethylcyclohexane-1-carboxylate
CID 125426362
tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 142653726
(2-amino-2-methylpropanoyl) 1-aminocyclopentane-1-carboxylate
CID 174389618
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 67155743
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
tert-butyl (3R)-3-aminothiolane-3-carboxylate
CID 124868145
tert-butyl 1-(carbamoylamino)cyclohexane-1-carboxylate
CID 143355257
tert-butyl 2-amino-2-methylpiperidine-1-carboxylate
CID 69118170
3-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azocane-2-carboxylic acid
CID 54473125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid?
The IUPAC name of tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid (CID 174428649) is tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid.
What is the SMILES notation for tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid?
The canonical SMILES for tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid is CC(C)(C)OC(=O)C1(N)CCCCC1.O=CO.
What is the InChIKey of tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid?
The InChIKey is GIUFELRGULSLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.CH2O2/c1-10(2,3)14-9(13)11(12)7-5-4-6-8-11;2-1-3/h4-8,12H2,1-3H3;1H,(H,2,3).
What are the key properties of tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid?
tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid has a molecular weight of 245.32 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid is sourced from PubChem (CID 174428649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).