ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate

C18H31NO4 — CID 21060069

IUPACethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate
SMILESCCOC(=O)C(=O)C(CC)NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H31NO4/c1-6-14(15(20)17(22)23-7-2)19-16(21)12-8-10-13(11-9-12)18(3,4)5/h12-14H,6-11H2,1-5H3,(H,19,21)
InChIKeyPIDUCLFDASQBQB-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.87
Rot. Bonds6

About ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate

ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate (PubChem CID 21060069) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate
PubChem CID21060069
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nameethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate
SMILESCCOC(=O)C(=O)C(CC)NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H31NO4/c1-6-14(15(20)17(22)23-7-2)19-16(21)12-8-10-13(11-9-12)18(3,4)5/h12-14H,6-11H2,1-5H3,(H,19,21)
InChIKeyPIDUCLFDASQBQB-UHFFFAOYSA-N
XLogP2.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate?
The IUPAC name of ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate (CID 21060069) is ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate.
What is the SMILES notation for ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate?
The canonical SMILES for ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate is CCOC(=O)C(=O)C(CC)NC(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate?
The InChIKey is PIDUCLFDASQBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-6-14(15(20)17(22)23-7-2)19-16(21)12-8-10-13(11-9-12)18(3,4)5/h12-14H,6-11H2,1-5H3,(H,19,21).
What are the key properties of ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate?
ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate has a molecular weight of 325.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxopentanoate is sourced from PubChem (CID 21060069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).