methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate

C18H31N3O5 — CID 52843125

IUPACmethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H31N3O5/c1-18(2,3)26-17(24)21-10-6-14(7-11-21)15(22)19-8-5-9-20(13-12-19)16(23)25-4/h14H,5-13H2,1-4H3
InChIKeyLOGDUDCYZBJIRQ-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.93
Rot. Bonds1

About methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate

methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 52843125) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
PubChem CID52843125
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Namemethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H31N3O5/c1-18(2,3)26-17(24)21-10-6-14(7-11-21)15(22)19-8-5-9-20(13-12-19)16(23)25-4/h14H,5-13H2,1-4H3
InChIKeyLOGDUDCYZBJIRQ-UHFFFAOYSA-N
XLogP1.93
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808697
tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
CID 143680712
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
methyl 4-(cyclobutanecarbonyl)piperazine-1-carboxylate
CID 110818476
methyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 60700298
tert-butyl 4-[4-(2,2-dimethylpropyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 110629364
methyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 168882498
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119028566
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 69136429
tert-butyl azetidine-1-carboxylate iodide
CID 86693715

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate (CID 52843125) is methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is LOGDUDCYZBJIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-18(2,3)26-17(24)21-10-6-14(7-11-21)15(22)19-8-5-9-20(13-12-19)16(23)25-4/h14H,5-13H2,1-4H3.
What are the key properties of methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate?
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 52843125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).