tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate

C12H23NO3 — CID 142653726

IUPACtert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)CCC(CO)CC1
InChIInChI=1S/C12H23NO3/c1-11(2,3)16-10(15)12(13)6-4-9(8-14)5-7-12/h9,14H,4-8,13H2,1-3H3
InChIKeyJFTXXIFITRYKAY-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.21
Rot. Bonds2

About tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate

tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 142653726) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID142653726
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)CCC(CO)CC1
InChIInChI=1S/C12H23NO3/c1-11(2,3)16-10(15)12(13)6-4-9(8-14)5-7-12/h9,14H,4-8,13H2,1-3H3
InChIKeyJFTXXIFITRYKAY-UHFFFAOYSA-N
XLogP1.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759
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 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
CID 174428649
methyl 1-amino-4-(2-methoxyethyl)cyclohexane-1-carboxylate
CID 71254204
4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide
CID 91805397
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 67155743
tert-butyl carbamate;(4-propylcyclohexyl)methanol
CID 174436433
tert-butyl (3R)-3-aminothiolane-3-carboxylate
CID 124868145
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate (CID 142653726) is tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1(N)CCC(CO)CC1.
What is the InChIKey of tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is JFTXXIFITRYKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)16-10(15)12(13)6-4-9(8-14)5-7-12/h9,14H,4-8,13H2,1-3H3.
What are the key properties of tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate?
tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 142653726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).