tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate

C22H34N2O4 — CID 174022929

IUPACtert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](CC(=O)OC)CN1Cc1ccccc1
InChIInChI=1S/C22H34N2O4/c1-6-19-16-24(21(26)28-22(2,3)4)15-18(12-20(25)27-5)14-23(19)13-17-10-8-7-9-11-17/h7-11,18-19H,6,12-16H2,1-5H3/t18-,19-/m1/s1
InChIKeyKRGYMAIIXMXEAD-RTBURBONSA-N
MW390.52 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate

tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate (PubChem CID 174022929) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate
PubChem CID174022929
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](CC(=O)OC)CN1Cc1ccccc1
InChIInChI=1S/C22H34N2O4/c1-6-19-16-24(21(26)28-22(2,3)4)15-18(12-20(25)27-5)14-23(19)13-17-10-8-7-9-11-17/h7-11,18-19H,6,12-16H2,1-5H3/t18-,19-/m1/s1
InChIKeyKRGYMAIIXMXEAD-RTBURBONSA-N
XLogP3.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

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4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
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CID 22490279
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
methyl 2-(1-benzyl-4-methylpyrrolidin-2-yl)acetate
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tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
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methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate
CID 21336859
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate (CID 174022929) is tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](CC(=O)OC)CN1Cc1ccccc1.
What is the InChIKey of tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is KRGYMAIIXMXEAD-RTBURBONSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-6-19-16-24(21(26)28-22(2,3)4)15-18(12-20(25)27-5)14-23(19)13-17-10-8-7-9-11-17/h7-11,18-19H,6,12-16H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate?
tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 174022929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).