methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate

C13H25NO3 — CID 79638001

IUPACmethyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate
SMILESCCC(C)(C)OC1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C13H25NO3/c1-5-12(2,3)17-10-7-6-8-13(14,9-10)11(15)16-4/h10H,5-9,14H2,1-4H3
InChIKeyPWVMBQGUJAPRAN-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.00
Rot. Bonds4

About methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate

methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate (PubChem CID 79638001) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate
PubChem CID79638001
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate
SMILESCCC(C)(C)OC1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C13H25NO3/c1-5-12(2,3)17-10-7-6-8-13(14,9-10)11(15)16-4/h10H,5-9,14H2,1-4H3
InChIKeyPWVMBQGUJAPRAN-UHFFFAOYSA-N
XLogP2.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-amino-3-(2-cyclopropylethoxy)cyclohexane-1-carboxylate
CID 106204408
methyl 1-amino-3-(2-ethylbutoxy)cyclohexane-1-carboxylate
CID 114208559
[1-amino-3-(2-methylbutan-2-yloxy)cyclohexyl]methanol
CID 79640493
methyl 1-(cyclopropylamino)-3-(2-methylbutan-2-yloxy)cyclopentane-1-carboxylate
CID 79648737
methyl 3-(2-methylbutan-2-yloxy)-1-(propylamino)cyclopentane-1-carboxylate
CID 79649126
3-(2-methylbutan-2-yloxy)-1-(propylamino)cyclohexane-1-carboxamide
CID 79637925
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
butyl 1-amino-3-methoxycyclohexane-1-carboxylate
CID 151543053
ethyl 1-(methylamino)-3-(2-methylbutan-2-yloxy)cyclopentane-1-carboxylate
CID 79648432
methyl 1-amino-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate
CID 60797220
[3-(2-methylbutan-2-yloxy)-1-(propan-2-ylamino)cyclohexyl]methanol
CID 79640739

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate (CID 79638001) is methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate is CCC(C)(C)OC1CCCC(N)(C(=O)OC)C1.
What is the InChIKey of methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate?
The InChIKey is PWVMBQGUJAPRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-12(2,3)17-10-7-6-8-13(14,9-10)11(15)16-4/h10H,5-9,14H2,1-4H3.
What are the key properties of methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate?
methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 79638001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).