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

C17H25N3O5 — CID 108543095

IUPACtert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)18-12-14(21)19-7-5-8-20(10-9-19)15(22)13-6-4-11-24-13/h4,6,11H,5,7-10,12H2,1-3H3,(H,18,23)
InChIKeyCTXZEJMFBQVXQW-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.48
Rot. Bonds3

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

tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (PubChem CID 108543095) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
PubChem CID108543095
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nametert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)18-12-14(21)19-7-5-8-20(10-9-19)15(22)13-6-4-11-24-13/h4,6,11H,5,7-10,12H2,1-3H3,(H,18,23)
InChIKeyCTXZEJMFBQVXQW-UHFFFAOYSA-N
XLogP1.48
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543198
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 112994595
tert-butyl N-[2-[[1-(furan-2-carbonyl)piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108548132
N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 110807717
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 6461144
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958407
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (CID 108543095) is tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The InChIKey is CTXZEJMFBQVXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)18-12-14(21)19-7-5-8-20(10-9-19)15(22)13-6-4-11-24-13/h4,6,11H,5,7-10,12H2,1-3H3,(H,18,23).
What are the key properties of tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate has a molecular weight of 351.40 g/mol, XLogP of 1.48, 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-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108543095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).