tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate

C18H33NO4 — CID 126838496

IUPACtert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate
SMILESCCC(CC)(C(=O)NC1CCC(CO)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-6-18(7-2,16(22)23-17(3,4)5)15(21)19-14-10-8-13(12-20)9-11-14/h13-14,20H,6-12H2,1-5H3,(H,19,21)
InChIKeyVMZIFJKIIKQQKE-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.80
Rot. Bonds6

About tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate

tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate (PubChem CID 126838496) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate
PubChem CID126838496
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate
SMILESCCC(CC)(C(=O)NC1CCC(CO)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-6-18(7-2,16(22)23-17(3,4)5)15(21)19-14-10-8-13(12-20)9-11-14/h13-14,20H,6-12H2,1-5H3,(H,19,21)
InChIKeyVMZIFJKIIKQQKE-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate?
The IUPAC name of tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate (CID 126838496) is tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate.
What is the SMILES notation for tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate?
The canonical SMILES for tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate is CCC(CC)(C(=O)NC1CCC(CO)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate?
The InChIKey is VMZIFJKIIKQQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-6-18(7-2,16(22)23-17(3,4)5)15(21)19-14-10-8-13(12-20)9-11-14/h13-14,20H,6-12H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate?
tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate has a molecular weight of 327.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate is sourced from PubChem (CID 126838496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).