methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate

C15H29NO3 — CID 65052721

IUPACmethyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate
SMILESCOC(=O)CCOC1(CN)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29NO3/c1-14(2,3)12-5-8-15(11-16,9-6-12)19-10-7-13(17)18-4/h12H,5-11,16H2,1-4H3
InChIKeyUWSOGWYOEBEUDD-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.50
Rot. Bonds5

About methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate

methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate (PubChem CID 65052721) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate
PubChem CID65052721
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Namemethyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate
SMILESCOC(=O)CCOC1(CN)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29NO3/c1-14(2,3)12-5-8-15(11-16,9-6-12)19-10-7-13(17)18-4/h12H,5-11,16H2,1-4H3
InChIKeyUWSOGWYOEBEUDD-UHFFFAOYSA-N
XLogP2.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate?
The IUPAC name of methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate (CID 65052721) is methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate.
What is the SMILES notation for methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate?
The canonical SMILES for methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate is COC(=O)CCOC1(CN)CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate?
The InChIKey is UWSOGWYOEBEUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-14(2,3)12-5-8-15(11-16,9-6-12)19-10-7-13(17)18-4/h12H,5-11,16H2,1-4H3.
What are the key properties of methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate?
methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate has a molecular weight of 271.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(aminomethyl)-4-tert-butylcyclohexyl]oxypropanoate is sourced from PubChem (CID 65052721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).