ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate

C18H33NO4 — CID 134524397

IUPACethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate
SMILESCCOC(=O)CC(C1CCCCC1)N(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C18H33NO4/c1-6-22-16(20)13-15(14-11-9-8-10-12-14)19(18(3,4)5)17(21)23-7-2/h14-15H,6-13H2,1-5H3
InChIKeyLGDIJIIEFCBREJ-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.15
Rot. Bonds6

About ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate

ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate (PubChem CID 134524397) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Nameethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate
PubChem CID134524397
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nameethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate
SMILESCCOC(=O)CC(C1CCCCC1)N(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C18H33NO4/c1-6-22-16(20)13-15(14-11-9-8-10-12-14)19(18(3,4)5)17(21)23-7-2/h14-15H,6-13H2,1-5H3
InChIKeyLGDIJIIEFCBREJ-UHFFFAOYSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate 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 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate?
The IUPAC name of ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate (CID 134524397) is ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate.
What is the SMILES notation for ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate?
The canonical SMILES for ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate is CCOC(=O)CC(C1CCCCC1)N(C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate?
The InChIKey is LGDIJIIEFCBREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-6-22-16(20)13-15(14-11-9-8-10-12-14)19(18(3,4)5)17(21)23-7-2/h14-15H,6-13H2,1-5H3.
What are the key properties of ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate?
ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate has a molecular weight of 327.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoate is sourced from PubChem (CID 134524397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).