tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate

C18H31NO4 — CID 155680927

IUPACtert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC1CCC(=O)CC1)C1CCOCC1
InChIInChI=1S/C18H31NO4/c1-18(2,3)23-17(21)19(15-9-12-22-13-10-15)11-8-14-4-6-16(20)7-5-14/h14-15H,4-13H2,1-3H3
InChIKeySQUDKDZGQUHWRE-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate

tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate (PubChem CID 155680927) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate
PubChem CID155680927
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC1CCC(=O)CC1)C1CCOCC1
InChIInChI=1S/C18H31NO4/c1-18(2,3)23-17(21)19(15-9-12-22-13-10-15)11-8-14-4-6-16(20)7-5-14/h14-15H,4-13H2,1-3H3
InChIKeySQUDKDZGQUHWRE-UHFFFAOYSA-N
XLogP3.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate (CID 155680927) is tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCC1CCC(=O)CC1)C1CCOCC1.
What is the InChIKey of tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate?
The InChIKey is SQUDKDZGQUHWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-18(2,3)23-17(21)19(15-9-12-22-13-10-15)11-8-14-4-6-16(20)7-5-14/h14-15H,4-13H2,1-3H3.
What are the key properties of tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate?
tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate has a molecular weight of 325.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(oxan-4-yl)-N-[2-(4-oxocyclohexyl)ethyl]carbamate is sourced from PubChem (CID 155680927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).