methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate

C14H27NO2 — CID 70866796

IUPACmethyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate
SMILESCOC(=O)CC1(N)CCC(C)(C(C)(C)C)CC1
InChIInChI=1S/C14H27NO2/c1-12(2,3)13(4)6-8-14(15,9-7-13)10-11(16)17-5/h6-10,15H2,1-5H3
InChIKeyWITRSXDYHQTNLE-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.87
Rot. Bonds2

About methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate

methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate (PubChem CID 70866796) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate
PubChem CID70866796
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namemethyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate
SMILESCOC(=O)CC1(N)CCC(C)(C(C)(C)C)CC1
InChIInChI=1S/C14H27NO2/c1-12(2,3)13(4)6-8-14(15,9-7-13)10-11(16)17-5/h6-10,15H2,1-5H3
InChIKeyWITRSXDYHQTNLE-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate
CID 75356327
methyl 2-(1-amino-3-methylcyclohexyl)acetate
CID 79848601
methyl 2-(3-aminopyrrolidin-3-yl)acetate
CID 115012363
methyl 2-(1-amino-3-ethoxycyclobutyl)acetate
CID 106824251
methyl 2-[1-(2-aminopropan-2-yl)-2,2-dimethylcyclopentyl]acetate
CID 79863323
methyl 2-(3-aminooxan-3-yl)acetate
CID 75356322
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 2-(3-amino-1-methylazepan-3-yl)acetate
CID 83908328
methyl 2-[(2S)-3-amino-2-methyl-1-bicyclo[1.1.1]pentanyl]acetate
CID 155402586
methyl 2-[1-(2-aminopropan-2-yl)-4-ethylcyclohexyl]acetate
CID 66099022
methyl 2-(1-amino-2-methylsulfonylcyclopentyl)acetate
CID 79848202
ethyl 2-(1-amino-4-propylcyclohexyl)acetate
CID 79848370

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate?
The IUPAC name of methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate (CID 70866796) is methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate.
What is the SMILES notation for methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate?
The canonical SMILES for methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate is COC(=O)CC1(N)CCC(C)(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate?
The InChIKey is WITRSXDYHQTNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-12(2,3)13(4)6-8-14(15,9-7-13)10-11(16)17-5/h6-10,15H2,1-5H3.
What are the key properties of methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate?
methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate has a molecular weight of 241.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate is sourced from PubChem (CID 70866796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).