ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate

C16H30N2O4 — CID 67828616

IUPACethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate
SMILESCCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCC)C1
InChIInChI=1S/C16H30N2O4/c1-6-21-13(19)12(17)16(5)9-11(8-15(3,4)10-16)18-14(20)22-7-2/h11-12H,6-10,17H2,1-5H3,(H,18,20)
InChIKeyYTHIFHOJGHCEJL-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.21
Rot. Bonds5

About ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate

ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate (PubChem CID 67828616) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate
PubChem CID67828616
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nameethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate
SMILESCCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCC)C1
InChIInChI=1S/C16H30N2O4/c1-6-21-13(19)12(17)16(5)9-11(8-15(3,4)10-16)18-14(20)22-7-2/h11-12H,6-10,17H2,1-5H3,(H,18,20)
InChIKeyYTHIFHOJGHCEJL-UHFFFAOYSA-N
XLogP2.21
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1-amino-5-[(methoxycarbonylamino)methyl]-3,3-dimethylcyclohexane-1-carboxylate
CID 17789232
Butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate
CID 19688738
2-Ethylhexyl 2-amino-2-[5-(2-ethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate
CID 20472001
Methyl 2-amino-2-[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate
CID 21805240
[3-[1-Amino-2-(3-methylbutoxy)-2-oxoethyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 68445304
Butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate
CID 70450905
Butyl 2-amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]acetate
CID 70500421
2-Amino-2-[5-[butyl(ethoxycarbonyl)amino]-1,3,3-trimethylcyclohexyl]hexanoic acid
CID 70530280
[3-(1-Amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid
CID 70537766
1-Oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate
CID 88936917
3-Methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate
CID 152763799
Ethyl 4-(Boc-amino)-1-methylcyclohexane-1-carboxylate
CID 156443613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate?
The IUPAC name of ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate (CID 67828616) is ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate is CCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCC)C1.
What is the InChIKey of ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate?
The InChIKey is YTHIFHOJGHCEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-6-21-13(19)12(17)16(5)9-11(8-15(3,4)10-16)18-14(20)22-7-2/h11-12H,6-10,17H2,1-5H3,(H,18,20).
What are the key properties of ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate?
ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate has a molecular weight of 314.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate is sourced from PubChem (CID 67828616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).