methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate

C15H29NO2 — CID 66096622

IUPACmethyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate
SMILESCOC(=O)CC1(CN)CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-14(2,3)12-6-5-8-15(11-16,9-7-12)10-13(17)18-4/h12H,5-11,16H2,1-4H3
InChIKeyZABYWLCTZSFHEU-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.12
Rot. Bonds3

About methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate

methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate (PubChem CID 66096622) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate
PubChem CID66096622
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Namemethyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate
SMILESCOC(=O)CC1(CN)CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-14(2,3)12-6-5-8-15(11-16,9-7-12)10-13(17)18-4/h12H,5-11,16H2,1-4H3
InChIKeyZABYWLCTZSFHEU-UHFFFAOYSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate?
The IUPAC name of methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate (CID 66096622) is methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate.
What is the SMILES notation for methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate?
The canonical SMILES for methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate is COC(=O)CC1(CN)CCCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate?
The InChIKey is ZABYWLCTZSFHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-14(2,3)12-6-5-8-15(11-16,9-7-12)10-13(17)18-4/h12H,5-11,16H2,1-4H3.
What are the key properties of methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate?
methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate has a molecular weight of 255.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate is sourced from PubChem (CID 66096622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).