2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate

C16H28N2O4 — CID 67768017

IUPAC2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate
SMILESCC(C)COC(=O)N1C(=O)CCCCC1CN1CCOCC1
InChIInChI=1S/C16H28N2O4/c1-13(2)12-22-16(20)18-14(5-3-4-6-15(18)19)11-17-7-9-21-10-8-17/h13-14H,3-12H2,1-2H3
InChIKeyTVYOKROLIYSPMB-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.88
Rot. Bonds4

About 2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate

2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate (PubChem CID 67768017) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate
PubChem CID67768017
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate
SMILESCC(C)COC(=O)N1C(=O)CCCCC1CN1CCOCC1
InChIInChI=1S/C16H28N2O4/c1-13(2)12-22-16(20)18-14(5-3-4-6-15(18)19)11-17-7-9-21-10-8-17/h13-14H,3-12H2,1-2H3
InChIKeyTVYOKROLIYSPMB-UHFFFAOYSA-N
XLogP1.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-7-(morpholinocarbonyl)-2-azepanone
CID 110196297
3-Methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]butan-1-one
CID 110196380
Tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate
CID 18800664
Tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate
CID 57366209
tert-butyl (2R)-2-(1,4-oxazepane-4-carbonyl)piperidine-1-carboxylate
CID 72021054
2-Methyl-1-[2-(morpholin-4-ylmethyl)azepan-1-yl]propan-1-one
CID 110196381

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate (CID 67768017) is 2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate is CC(C)COC(=O)N1C(=O)CCCCC1CN1CCOCC1.
What is the InChIKey of 2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate?
The InChIKey is TVYOKROLIYSPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-13(2)12-22-16(20)18-14(5-3-4-6-15(18)19)11-17-7-9-21-10-8-17/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate?
2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate is sourced from PubChem (CID 67768017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).