tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate

C20H31NO4 — CID 165465585

IUPACtert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate
SMILESCOCCC(C)C(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-16(12-14-24-5)18(22)11-13-21(19(23)25-20(2,3)4)15-17-9-7-6-8-10-17/h6-10,16H,11-15H2,1-5H3
InChIKeyWCUXPACERGMURY-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.06
Rot. Bonds9

About tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate

tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate (PubChem CID 165465585) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate
PubChem CID165465585
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate
SMILESCOCCC(C)C(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-16(12-14-24-5)18(22)11-13-21(19(23)25-20(2,3)4)15-17-9-7-6-8-10-17/h6-10,16H,11-15H2,1-5H3
InChIKeyWCUXPACERGMURY-UHFFFAOYSA-N
XLogP4.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate (CID 165465585) is tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate is COCCC(C)C(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate?
The InChIKey is WCUXPACERGMURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-16(12-14-24-5)18(22)11-13-21(19(23)25-20(2,3)4)15-17-9-7-6-8-10-17/h6-10,16H,11-15H2,1-5H3.
What are the key properties of tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate?
tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate has a molecular weight of 349.47 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(6-methoxy-4-methyl-3-oxohexyl)carbamate is sourced from PubChem (CID 165465585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).