ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate

C15H27NO3 — CID 76706574

IUPACethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(OC(CC)CC)C(C)C(N)C1
InChIInChI=1S/C15H27NO3/c1-5-12(6-2)19-14-9-11(15(17)18-7-3)8-13(16)10(14)4/h9-10,12-14H,5-8,16H2,1-4H3
InChIKeyCHHWIEFJKSHKRD-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.42
Rot. Bonds6

About ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 76706574) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID76706574
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(OC(CC)CC)C(C)C(N)C1
InChIInChI=1S/C15H27NO3/c1-5-12(6-2)19-14-9-11(15(17)18-7-3)8-13(16)10(14)4/h9-10,12-14H,5-8,16H2,1-4H3
InChIKeyCHHWIEFJKSHKRD-UHFFFAOYSA-N
XLogP2.42
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 76706574) is ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=CC(OC(CC)CC)C(C)C(N)C1.
What is the InChIKey of ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is CHHWIEFJKSHKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-5-12(6-2)19-14-9-11(15(17)18-7-3)8-13(16)10(14)4/h9-10,12-14H,5-8,16H2,1-4H3.
What are the key properties of ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 76706574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).