ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate

C18H33NO3 — CID 122582303

IUPACethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)C1CC(C)(C)CCC1C(C)C
InChIInChI=1S/C18H33NO3/c1-7-22-16(20)10-13(4)19-17(21)15-11-18(5,6)9-8-14(15)12(2)3/h12-15H,7-11H2,1-6H3,(H,19,21)
InChIKeyRHDIGIRCICKIKX-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.54
Rot. Bonds6

About ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate

ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate (PubChem CID 122582303) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate
PubChem CID122582303
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nameethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)C1CC(C)(C)CCC1C(C)C
InChIInChI=1S/C18H33NO3/c1-7-22-16(20)10-13(4)19-17(21)15-11-18(5,6)9-8-14(15)12(2)3/h12-15H,7-11H2,1-6H3,(H,19,21)
InChIKeyRHDIGIRCICKIKX-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate?
The IUPAC name of ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate (CID 122582303) is ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate?
The canonical SMILES for ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate is CCOC(=O)CC(C)NC(=O)C1CC(C)(C)CCC1C(C)C.
What is the InChIKey of ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate?
The InChIKey is RHDIGIRCICKIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-7-22-16(20)10-13(4)19-17(21)15-11-18(5,6)9-8-14(15)12(2)3/h12-15H,7-11H2,1-6H3,(H,19,21).
What are the key properties of ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate?
ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate has a molecular weight of 311.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanoate is sourced from PubChem (CID 122582303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).