tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate

C16H28N2O4 — CID 57366209

IUPACtert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1C(=O)N1CCOCC1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-8-6-4-5-7-13(18)14(19)17-9-11-21-12-10-17/h13H,4-12H2,1-3H3
InChIKeyCGVZALPGJDIKCP-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate

tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate (PubChem CID 57366209) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate
PubChem CID57366209
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nametert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1C(=O)N1CCOCC1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-8-6-4-5-7-13(18)14(19)17-9-11-21-12-10-17/h13H,4-12H2,1-3H3
InChIKeyCGVZALPGJDIKCP-UHFFFAOYSA-N
XLogP2.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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 ≤ 104

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Related Compounds

1-Methyl-7-(morpholinocarbonyl)-2-azepanone
CID 110196297
tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate
CID 95352084
(3S-cis)-Hexahydro-3-[[(1,1-dimethylethoxy)-carbonyl]amino]-7-methyl-2-oxo-1H-azepine-1-acetic acid, ethyl ester
CID 14927378
(3S-trans)-Hexahydro-3-[[(1.1-dimethylethoxy)carbonyl]amino]-7-methyl-2-oxo-1H-azepine-1-acetic acid, ethyl ester
CID 14927379
Tert-butyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate
CID 18800664
Tert-butyl 2-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 49759183
Tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate
CID 67034527
2-Methylpropyl 2-(morpholin-4-ylmethyl)-7-oxoazepane-1-carboxylate
CID 67768017
tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate
CID 91166895
Tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 156781619
tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate
CID 156781635
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]piperidine-1-carboxylate
CID 156781642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate (CID 57366209) is tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1C(=O)N1CCOCC1.
What is the InChIKey of tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate?
The InChIKey is CGVZALPGJDIKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-8-6-4-5-7-13(18)14(19)17-9-11-21-12-10-17/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate?
tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(morpholine-4-carbonyl)azepane-1-carboxylate is sourced from PubChem (CID 57366209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).