tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate

C17H29NO4 — CID 126820890

IUPACtert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)NC2CCC(CO)CC2)CCC1
InChIInChI=1S/C17H29NO4/c1-16(2,3)22-15(21)17(9-4-10-17)14(20)18-13-7-5-12(11-19)6-8-13/h12-13,19H,4-11H2,1-3H3,(H,18,20)
InChIKeyBWBNSKXVYMDADI-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.17
Rot. Bonds4

About tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate

tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 126820890) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID126820890
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)NC2CCC(CO)CC2)CCC1
InChIInChI=1S/C17H29NO4/c1-16(2,3)22-15(21)17(9-4-10-17)14(20)18-13-7-5-12(11-19)6-8-13/h12-13,19H,4-11H2,1-3H3,(H,18,20)
InChIKeyBWBNSKXVYMDADI-UHFFFAOYSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.17
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 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate (CID 126820890) is tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1(C(=O)NC2CCC(CO)CC2)CCC1.
What is the InChIKey of tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is BWBNSKXVYMDADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-16(2,3)22-15(21)17(9-4-10-17)14(20)18-13-7-5-12(11-19)6-8-13/h12-13,19H,4-11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate?
tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 126820890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).