1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate

C13H23NO4 — CID 71032749

IUPAC1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC(C)(C)C)CCC1N
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-11(15)8-5-6-10(14)9(7-8)12(16)17-4/h8-10H,5-7,14H2,1-4H3
InChIKeyVQMJFDBFYAEIQX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.24
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate (PubChem CID 71032749) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate
PubChem CID71032749
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC(C)(C)C)CCC1N
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-11(15)8-5-6-10(14)9(7-8)12(16)17-4/h8-10H,5-7,14H2,1-4H3
InChIKeyVQMJFDBFYAEIQX-UHFFFAOYSA-N
XLogP1.24
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
tert-butyl cyclopropanecarboxylate
CID 157212632
trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate
CID 155327795
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
trans-tert-butyl (1R,3R)-3-methoxycarbonyloxycyclopentane-1-carboxylate
CID 174164240
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
CID 139789043
4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 53488450
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate (CID 71032749) is 1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate is COC(=O)C1CC(C(=O)OC(C)(C)C)CCC1N.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate?
The InChIKey is VQMJFDBFYAEIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-11(15)8-5-6-10(14)9(7-8)12(16)17-4/h8-10H,5-7,14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 71032749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).