methyl 2-(1,4-diazepan-1-yl)pentanoate

C11H22N2O2 — CID 60993244

IUPACmethyl 2-(1,4-diazepan-1-yl)pentanoate
SMILESCCCC(C(=O)OC)N1CCCNCC1
InChIInChI=1S/C11H22N2O2/c1-3-5-10(11(14)15-2)13-8-4-6-12-7-9-13/h10,12H,3-9H2,1-2H3
InChIKeySOEZGETXPBUQES-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.62
Rot. Bonds4

About methyl 2-(1,4-diazepan-1-yl)pentanoate

methyl 2-(1,4-diazepan-1-yl)pentanoate (PubChem CID 60993244) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is methyl 2-(1,4-diazepan-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepan-1-yl)pentanoate
PubChem CID60993244
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Namemethyl 2-(1,4-diazepan-1-yl)pentanoate
SMILESCCCC(C(=O)OC)N1CCCNCC1
InChIInChI=1S/C11H22N2O2/c1-3-5-10(11(14)15-2)13-8-4-6-12-7-9-13/h10,12H,3-9H2,1-2H3
InChIKeySOEZGETXPBUQES-UHFFFAOYSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
CID 104711236
methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319155
methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
CID 62879745
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide
CID 66268249
methyl 4-hydroxy-2-piperidin-1-ylbutanoate
CID 105453618
ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319156
2-(azocan-1-yl)pentanehydrazide
CID 83047792
methyl 2-(4-methylpiperazin-1-yl)hexanoate
CID 115608220
methyl 2-(4-methylazepan-1-yl)hexanoate
CID 112695834
methyl 2-(4-phenylpiperazin-1-yl)pentanoate
CID 43906551
methyl (2R)-3-amino-2-piperidin-1-ylpropanoate
CID 86664944

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-diazepan-1-yl)pentanoate?
The IUPAC name of methyl 2-(1,4-diazepan-1-yl)pentanoate (CID 60993244) is methyl 2-(1,4-diazepan-1-yl)pentanoate.
What is the SMILES notation for methyl 2-(1,4-diazepan-1-yl)pentanoate?
The canonical SMILES for methyl 2-(1,4-diazepan-1-yl)pentanoate is CCCC(C(=O)OC)N1CCCNCC1.
What is the InChIKey of methyl 2-(1,4-diazepan-1-yl)pentanoate?
The InChIKey is SOEZGETXPBUQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-3-5-10(11(14)15-2)13-8-4-6-12-7-9-13/h10,12H,3-9H2,1-2H3.
What are the key properties of methyl 2-(1,4-diazepan-1-yl)pentanoate?
methyl 2-(1,4-diazepan-1-yl)pentanoate has a molecular weight of 214.31 g/mol, XLogP of 0.62, 4 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)pentanoate is sourced from PubChem (CID 60993244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).