tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

C15H24N4O4 — CID 108543077

IUPACtert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCN(C(=O)CC#N)CC1
InChIInChI=1S/C15H24N4O4/c1-15(2,3)23-14(22)17-11-13(21)19-8-4-7-18(9-10-19)12(20)5-6-16/h4-5,7-11H2,1-3H3,(H,17,22)
InChIKeyYZFZTEWTTNOQGQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP0.49
Rot. Bonds3

About tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (PubChem CID 108543077) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
PubChem CID108543077
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Nametert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCN(C(=O)CC#N)CC1
InChIInChI=1S/C15H24N4O4/c1-15(2,3)23-14(22)17-11-13(21)19-8-4-7-18(9-10-19)12(20)5-6-16/h4-5,7-11H2,1-3H3,(H,17,22)
InChIKeyYZFZTEWTTNOQGQ-UHFFFAOYSA-N
XLogP0.49
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 162388275
tert-butyl N-[2-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
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CID 108543113
tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543095
tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate
CID 108916112
tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 142240393
tert-butyl N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]carbamate;propane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (CID 108543077) is tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCCN(C(=O)CC#N)CC1.
What is the InChIKey of tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The InChIKey is YZFZTEWTTNOQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-15(2,3)23-14(22)17-11-13(21)19-8-4-7-18(9-10-19)12(20)5-6-16/h4-5,7-11H2,1-3H3,(H,17,22).
What are the key properties of tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate has a molecular weight of 324.38 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108543077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).