tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane

C20H32N2O3 — CID 156749563

IUPACtert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
SMILESCC.CN1CC(Cc2ccccc2)N(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C18H26N2O3.C2H6/c1-18(2,3)23-17(22)20-11-10-16(21)19(4)13-15(20)12-14-8-6-5-7-9-14;1-2/h5-9,15H,10-13H2,1-4H3;1-2H3
InChIKeyJTAFZSSORMRQSY-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane

tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane (PubChem CID 156749563) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
PubChem CID156749563
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
SMILESCC.CN1CC(Cc2ccccc2)N(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C18H26N2O3.C2H6/c1-18(2,3)23-17(22)20-11-10-16(21)19(4)13-15(20)12-14-8-6-5-7-9-14;1-2/h5-9,15H,10-13H2,1-4H3;1-2H3
InChIKeyJTAFZSSORMRQSY-UHFFFAOYSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 94006022
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CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl 2-[[benzyl(methyl)amino]methyl]-4-oxopiperidine-1-carboxylate
CID 141444126
tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate
CID 24947264
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 59324913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane (CID 156749563) is tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane is CC.CN1CC(Cc2ccccc2)N(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane?
The InChIKey is JTAFZSSORMRQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C2H6/c1-18(2,3)23-17(22)20-11-10-16(21)19(4)13-15(20)12-14-8-6-5-7-9-14;1-2/h5-9,15H,10-13H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane?
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane has a molecular weight of 348.49 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane is sourced from PubChem (CID 156749563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).