tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate

C12H23NO2 — CID 23444208

IUPACtert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CN)CC1
InChIInChI=1S/C12H23NO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h9-10H,4-8,13H2,1-3H3
InChIKeyIVWIMGAJPJCWHY-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate

tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate (PubChem CID 23444208) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
PubChem CID23444208
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CN)CC1
InChIInChI=1S/C12H23NO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h9-10H,4-8,13H2,1-3H3
InChIKeyIVWIMGAJPJCWHY-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
trans-tert-butyl (1R,3R)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 129405365
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
tert-butyl cyclododecanecarboxylate
CID 154013086
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate
CID 141128389
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate (CID 23444208) is tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(CN)CC1.
What is the InChIKey of tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate?
The InChIKey is IVWIMGAJPJCWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h9-10H,4-8,13H2,1-3H3.
What are the key properties of tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate?
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23444208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).