tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate

C15H29NO2 — CID 129273081

IUPACtert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate
SMILESCNCC1CCCC(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H29NO2/c1-15(2,3)18-14(17)9-8-12-6-5-7-13(10-12)11-16-4/h12-13,16H,5-11H2,1-4H3
InChIKeyOCNSERPWGYBBMK-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate

tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate (PubChem CID 129273081) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate
PubChem CID129273081
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nametert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate
SMILESCNCC1CCCC(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H29NO2/c1-15(2,3)18-14(17)9-8-12-6-5-7-13(10-12)11-16-4/h12-13,16H,5-11H2,1-4H3
InChIKeyOCNSERPWGYBBMK-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate
CID 129273082
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate
CID 166872099
tert-butyl 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 106706920
tert-butyl 4-(cyclobutylamino)-4-oxobutanoate
CID 106707367
tert-butyl 3-(3-methylidenecyclobutyl)propanoate
CID 159592323
tert-butyl 2-(2-cyclohexylethylamino)acetate
CID 60920745
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
tert-butyl 5-(3-methylcyclobutyl)pentanoate
CID 167645462
tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
CID 171338256
tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate
CID 103244424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate?
The IUPAC name of tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate (CID 129273081) is tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate is CNCC1CCCC(CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate?
The InChIKey is OCNSERPWGYBBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-15(2,3)18-14(17)9-8-12-6-5-7-13(10-12)11-16-4/h12-13,16H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate?
tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate has a molecular weight of 255.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate is sourced from PubChem (CID 129273081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).