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

C16H27N3O4 — CID 95752747

IUPACtert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)CNC(=O)C2CC2)CC1
InChIInChI=1S/C16H27N3O4/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13(20)11-17-14(21)12-5-6-12/h12H,4-11H2,1-3H3,(H,17,21)
InChIKeyZIMMNUBGYIWABY-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.98
Rot. Bonds3

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

tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 95752747) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID95752747
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nametert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)CNC(=O)C2CC2)CC1
InChIInChI=1S/C16H27N3O4/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13(20)11-17-14(21)12-5-6-12/h12H,4-11H2,1-3H3,(H,17,21)
InChIKeyZIMMNUBGYIWABY-UHFFFAOYSA-N
XLogP0.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(2-oxo-2-piperidin-1-ylethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110633567
tert-butyl N-[2-[4-[(cyclopropanecarbonylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916482
tert-butyl 4-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 57496371
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
CID 162388275
1-acetyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 110741930
tert-butyl 3-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrrolidine-1-carboxylate
CID 103801756
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125
tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 59143377
azane;tert-butyl piperidine-1-carboxylate
CID 134583959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate (CID 95752747) is tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)CNC(=O)C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is ZIMMNUBGYIWABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13(20)11-17-14(21)12-5-6-12/h12H,4-11H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).