tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate

C19H35N3O3 — CID 67080770

IUPACtert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN(CCCN2CCCCC2)C1=O
InChIInChI=1S/C19H35N3O3/c1-16-15-22(18(24)25-19(2,3)4)14-13-21(17(16)23)12-8-11-20-9-6-5-7-10-20/h16H,5-15H2,1-4H3
InChIKeyJMQNUWOIQFBRIN-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate

tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate (PubChem CID 67080770) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate
PubChem CID67080770
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Nametert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN(CCCN2CCCCC2)C1=O
InChIInChI=1S/C19H35N3O3/c1-16-15-22(18(24)25-19(2,3)4)14-13-21(17(16)23)12-8-11-20-9-6-5-7-10-20/h16H,5-15H2,1-4H3
InChIKeyJMQNUWOIQFBRIN-UHFFFAOYSA-N
XLogP2.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999588
tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999542
tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-3-oxopiperazine-1-carboxylate
CID 66999518
tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
CID 86640183
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 11544628
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl (3R)-3-(2-piperidin-1-ylethylamino)pyrrolidine-1-carboxylate
CID 97056058
tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate
CID 118987596
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 3-(2-pyrrolidin-1-ylethylamino)azetidine-1-carboxylate
CID 63303169
tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 68536599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate (CID 67080770) is tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN(CCCN2CCCCC2)C1=O.
What is the InChIKey of tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate?
The InChIKey is JMQNUWOIQFBRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-16-15-22(18(24)25-19(2,3)4)14-13-21(17(16)23)12-8-11-20-9-6-5-7-10-20/h16H,5-15H2,1-4H3.
What are the key properties of tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate?
tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate has a molecular weight of 353.51 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 67080770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).