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

C18H26N2O4 — CID 118738680

IUPACtert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(CCc2ccccc2)CC(O)C1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-12-15(21)11-19(16(22)13-20)10-9-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3
InChIKeyXENORYCSHAAFAM-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.67
Rot. Bonds3

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

tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate (PubChem CID 118738680) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
PubChem CID118738680
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(CCc2ccccc2)CC(O)C1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-12-15(21)11-19(16(22)13-20)10-9-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3
InChIKeyXENORYCSHAAFAM-UHFFFAOYSA-N
XLogP1.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(furan-2-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
CID 118738606
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
CID 71742036
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one
CID 134786742
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate
CID 134961092
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 57372228
tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250
1-[2-(4-tert-butylphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168701836
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate (CID 118738680) is tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(CCc2ccccc2)CC(O)C1.
What is the InChIKey of tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is XENORYCSHAAFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-12-15(21)11-19(16(22)13-20)10-9-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3.
What are the key properties of tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118738680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).