methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate

C10H18N2O2 — CID 105451701

IUPACmethyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate
SMILESCOC(=O)C1CCN2CCCC(C2)N1
InChIInChI=1S/C10H18N2O2/c1-14-10(13)9-4-6-12-5-2-3-8(7-12)11-9/h8-9,11H,2-7H2,1H3
InChIKeyHCGWBEAGKRPXDN-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.01
Rot. Bonds1

About methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate

methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate (PubChem CID 105451701) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate
PubChem CID105451701
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namemethyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate
SMILESCOC(=O)C1CCN2CCCC(C2)N1
InChIInChI=1S/C10H18N2O2/c1-14-10(13)9-4-6-12-5-2-3-8(7-12)11-9/h8-9,11H,2-7H2,1H3
InChIKeyHCGWBEAGKRPXDN-UHFFFAOYSA-N
XLogP-0.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate
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methyl 1-acetyldiazinane-3-carboxylate
CID 22955163
methyl (2S,5R)-5-methylpyrrolidine-2-carboxylate;hydrochloride
CID 162341812
1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride
CID 172821222
methyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 70678997
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl 4-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxylate
CID 117270104
methyl 4-methyl-6-propan-2-ylpiperazine-2-carboxylate
CID 23388631
(6S)-1,5-diazabicyclo[4.3.1]decane
CID 118586261

Frequently Asked Questions

What is the IUPAC name of methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate?
The IUPAC name of methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate (CID 105451701) is methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate.
What is the SMILES notation for methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate?
The canonical SMILES for methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate is COC(=O)C1CCN2CCCC(C2)N1.
What is the InChIKey of methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate?
The InChIKey is HCGWBEAGKRPXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-14-10(13)9-4-6-12-5-2-3-8(7-12)11-9/h8-9,11H,2-7H2,1H3.
What are the key properties of methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate?
methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate has a molecular weight of 198.27 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate is sourced from PubChem (CID 105451701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).