tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate

C15H22N2O5 — CID 118738606

IUPACtert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(Cc2ccco2)CC(O)C1
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-8-11(18)7-16(13(19)10-17)9-12-5-4-6-21-12/h4-6,11,18H,7-10H2,1-3H3
InChIKeyPSTACTOVSJPAKA-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.22
Rot. Bonds2

About tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate

tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 118738606) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
PubChem CID118738606
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Nametert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(Cc2ccco2)CC(O)C1
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-8-11(18)7-16(13(19)10-17)9-12-5-4-6-21-12/h4-6,11,18H,7-10H2,1-3H3
InChIKeyPSTACTOVSJPAKA-UHFFFAOYSA-N
XLogP1.22
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,2-dimethylpropanoyl)-1-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-2-one
CID 118738549
tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 118738680
tert-butyl 2-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 55540270
tert-butyl (4S)-3-(furan-2-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 75388151
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834
furan-2-ylmethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azanium
CID 6989299
methyl 2-[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoate
CID 94094042
1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873925
1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47099759
1-(furan-2-ylmethyl)-5-hydroxy-1,3-diazinan-2-one
CID 83698973
tert-butyl 4-(furan-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 127575362
tert-butyl 4-(furan-2-ylmethylamino)piperidine-1-carboxylate;hydrochloride
CID 75365791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate (CID 118738606) is tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(Cc2ccco2)CC(O)C1.
What is the InChIKey of tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is PSTACTOVSJPAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-8-11(18)7-16(13(19)10-17)9-12-5-4-6-21-12/h4-6,11,18H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118738606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).