tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate

C16H28N2O4 — CID 18800664

IUPACtert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCCCC1CN1CCOCC1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-13(6-4-5-7-14(18)19)12-17-8-10-21-11-9-17/h13H,4-12H2,1-3H3
InChIKeyYZLWNARGQNKVLY-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.02
Rot. Bonds2

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

tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate (PubChem CID 18800664) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate
PubChem CID18800664
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nametert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCCCC1CN1CCOCC1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-13(6-4-5-7-14(18)19)12-17-8-10-21-11-9-17/h13H,4-12H2,1-3H3
InChIKeyYZLWNARGQNKVLY-UHFFFAOYSA-N
XLogP2.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate (CID 18800664) is tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCCCC1CN1CCOCC1.
What is the InChIKey of tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate?
The InChIKey is YZLWNARGQNKVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-13(6-4-5-7-14(18)19)12-17-8-10-21-11-9-17/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate?
tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate is sourced from PubChem (CID 18800664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).