furan-2-ylmethyl 1,4-diazepane-1-carboxylate

C11H16N2O3 — CID 82287342

IUPACfuran-2-ylmethyl 1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccco1)N1CCCNCC1
InChIInChI=1S/C11H16N2O3/c14-11(13-6-2-4-12-5-7-13)16-9-10-3-1-8-15-10/h1,3,8,12H,2,4-7,9H2
InChIKeyGJVKYNXVLBFKAA-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.21
Rot. Bonds2

About furan-2-ylmethyl 1,4-diazepane-1-carboxylate

furan-2-ylmethyl 1,4-diazepane-1-carboxylate (PubChem CID 82287342) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is furan-2-ylmethyl 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namefuran-2-ylmethyl 1,4-diazepane-1-carboxylate
PubChem CID82287342
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namefuran-2-ylmethyl 1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccco1)N1CCCNCC1
InChIInChI=1S/C11H16N2O3/c14-11(13-6-2-4-12-5-7-13)16-9-10-3-1-8-15-10/h1,3,8,12H,2,4-7,9H2
InChIKeyGJVKYNXVLBFKAA-UHFFFAOYSA-N
XLogP1.21
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate
CID 90924240
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 43162513
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
(4-hydroxyphenyl)methyl piperazine-1-carboxylate
CID 141088102
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
5-phenylpentyl 1,4-diazepane-1-carboxylate
CID 91803261
(2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate
CID 91448693
N-[3-(furan-2-ylmethoxy)propyl]-2-piperazin-1-ylacetamide
CID 61275324
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43162522
N-(furan-2-ylmethylcarbamoyl)-2-piperazin-1-ylacetamide
CID 43348702

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 1,4-diazepane-1-carboxylate?
The IUPAC name of furan-2-ylmethyl 1,4-diazepane-1-carboxylate (CID 82287342) is furan-2-ylmethyl 1,4-diazepane-1-carboxylate.
What is the SMILES notation for furan-2-ylmethyl 1,4-diazepane-1-carboxylate?
The canonical SMILES for furan-2-ylmethyl 1,4-diazepane-1-carboxylate is O=C(OCc1ccco1)N1CCCNCC1.
What is the InChIKey of furan-2-ylmethyl 1,4-diazepane-1-carboxylate?
The InChIKey is GJVKYNXVLBFKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c14-11(13-6-2-4-12-5-7-13)16-9-10-3-1-8-15-10/h1,3,8,12H,2,4-7,9H2.
What are the key properties of furan-2-ylmethyl 1,4-diazepane-1-carboxylate?
furan-2-ylmethyl 1,4-diazepane-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82287342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).