tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane

C20H40N2O4 — CID 143680712

IUPACtert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C16H28N2O4.2C2H6/c1-16(2,3)22-15(20)18-8-4-7-17(9-10-18)14(19)13-5-11-21-12-6-13;2*1-2/h13H,4-12H2,1-3H3;2*1-2H3
InChIKeyNUVDPXOGLLULMQ-UHFFFAOYSA-N
MW372.55 g/mol
LogP3.93
Rot. Bonds1

About tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane

tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane (PubChem CID 143680712) has the molecular formula C20H40N2O4 and a molecular weight of 372.55 g/mol. Its IUPAC name is tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
PubChem CID143680712
Molecular FormulaC20H40N2O4
Molecular Weight372.55 g/mol
Exact Mass372.30
IUPAC Nametert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C16H28N2O4.2C2H6/c1-16(2,3)22-15(20)18-8-4-7-17(9-10-18)14(19)13-5-11-21-12-6-13;2*1-2/h13H,4-12H2,1-3H3;2*1-2H3
InChIKeyNUVDPXOGLLULMQ-UHFFFAOYSA-N
XLogP3.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125
tert-butyl pyrrolidine-1-carboxylate;oxan-4-amine
CID 143233414
tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 59143377
4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493390
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
CID 166449816
tert-butyl (3R)-3-(oxane-4-carbonylamino)piperidine-1-carboxylate
CID 53256460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane (CID 143680712) is tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CCCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane?
The InChIKey is NUVDPXOGLLULMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4.2C2H6/c1-16(2,3)22-15(20)18-8-4-7-17(9-10-18)14(19)13-5-11-21-12-6-13;2*1-2/h13H,4-12H2,1-3H3;2*1-2H3.
What are the key properties of tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane?
tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane has a molecular weight of 372.55 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane is sourced from PubChem (CID 143680712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).