methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate

C12H24N2O2 — CID 62488796

IUPACmethyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(C(C)C)N1CCCNCC1
InChIInChI=1S/C12H24N2O2/c1-10(2)12(3,11(15)16-4)14-8-5-6-13-7-9-14/h10,13H,5-9H2,1-4H3
InChIKeyUCXWVFGEWVEOER-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.87
Rot. Bonds3

About methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate

methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate (PubChem CID 62488796) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate
PubChem CID62488796
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(C(C)C)N1CCCNCC1
InChIInChI=1S/C12H24N2O2/c1-10(2)12(3,11(15)16-4)14-8-5-6-13-7-9-14/h10,13H,5-9H2,1-4H3
InChIKeyUCXWVFGEWVEOER-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate
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methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
CID 54890200
1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine
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ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate
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2-cyclohexyl-2-(1,4-diazepan-1-yl)propanoic acid
CID 63323969
methyl 2,2,3,4,5-pentamethyl-5-piperidin-1-ylhexanoate
CID 20714215
1-tert-butyl-1,4,8,11-tetrazacyclotetradecane
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methyl 2-methyl-2-piperazin-1-yloctanoate
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N-(1-methoxypropan-2-yl)-2-methyl-2-piperazin-1-ylpropanamide
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(2S,3S)-3-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]pentanoic acid
CID 80548885

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate?
The IUPAC name of methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate (CID 62488796) is methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate?
The canonical SMILES for methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate is COC(=O)C(C)(C(C)C)N1CCCNCC1.
What is the InChIKey of methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate?
The InChIKey is UCXWVFGEWVEOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-10(2)12(3,11(15)16-4)14-8-5-6-13-7-9-14/h10,13H,5-9H2,1-4H3.
What are the key properties of methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate?
methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate has a molecular weight of 228.34 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate is sourced from PubChem (CID 62488796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).