tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate

C17H30N2O4 — CID 59143377

IUPACtert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)CC2CCOCC2)CC1
InChIInChI=1S/C17H30N2O4/c1-17(2,3)23-16(21)19-8-4-7-18(9-10-19)15(20)13-14-5-11-22-12-6-14/h14H,4-13H2,1-3H3
InChIKeyVLNAOSHPCOOXEL-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 59143377) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID59143377
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nametert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)CC2CCOCC2)CC1
InChIInChI=1S/C17H30N2O4/c1-17(2,3)23-16(21)19-8-4-7-18(9-10-19)15(20)13-14-5-11-22-12-6-14/h14H,4-13H2,1-3H3
InChIKeyVLNAOSHPCOOXEL-UHFFFAOYSA-N
XLogP2.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
CID 143680712
tert-butyl pyrrolidine-1-carboxylate;oxan-4-amine
CID 143233414
tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 86852948
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015
tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 103745414
tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
CID 84592299
tert-butyl 4-(3-cyclopentylpropanoyl)piperazine-1-carboxylate
CID 11529681
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate
CID 95752747
tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
CID 58017286
tert-butyl 4-[2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 52909179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate (CID 59143377) is tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)CC2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is VLNAOSHPCOOXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-17(2,3)23-16(21)19-8-4-7-18(9-10-19)15(20)13-14-5-11-22-12-6-14/h14H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 59143377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).