tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

C18H27N3O5 — CID 108543198

IUPACtert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)19-8-7-15(22)20-9-5-10-21(12-11-20)16(23)14-6-4-13-25-14/h4,6,13H,5,7-12H2,1-3H3,(H,19,24)
InChIKeyJNXXOZMFAKCEAL-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 108543198) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
PubChem CID108543198
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nametert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)19-8-7-15(22)20-9-5-10-21(12-11-20)16(23)14-6-4-13-25-14/h4,6,13H,5,7-12H2,1-3H3,(H,19,24)
InChIKeyJNXXOZMFAKCEAL-UHFFFAOYSA-N
XLogP1.87
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543095
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
tert-butyl N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543192
tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543259
tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919003
tert-butyl N-[3-(furan-2-yl)-3-oxopropyl]carbamate
CID 165467897
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108918958
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (CID 108543198) is tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is JNXXOZMFAKCEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-18(2,3)26-17(24)19-8-7-15(22)20-9-5-10-21(12-11-20)16(23)14-6-4-13-25-14/h4,6,13H,5,7-12H2,1-3H3,(H,19,24).
What are the key properties of tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108543198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).