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

C12H24N2O2 — CID 61319155

IUPACmethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
SMILESCCC(C)C(C(=O)OC)N1CCCNCC1
InChIInChI=1S/C12H24N2O2/c1-4-10(2)11(12(15)16-3)14-8-5-6-13-7-9-14/h10-11,13H,4-9H2,1-3H3
InChIKeyVJLAXWQXPLSERF-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.87
Rot. Bonds4

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

methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate (PubChem CID 61319155) 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)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
PubChem CID61319155
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
SMILESCCC(C)C(C(=O)OC)N1CCCNCC1
InChIInChI=1S/C12H24N2O2/c1-4-10(2)11(12(15)16-3)14-8-5-6-13-7-9-14/h10-11,13H,4-9H2,1-3H3
InChIKeyVJLAXWQXPLSERF-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319156
ethyl 3-methyl-2-piperazin-1-ylpentanoate
CID 61319359
methyl 2-(1,4-diazepan-1-yl)pentanoate
CID 60993244
methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
CID 104711236
methyl 3-methyl-2-pyrrolidin-1-ylbutanoate
CID 43866498
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
1-(1,4-diazepan-1-yl)propan-1-ol
CID 70607073
3-methyl-2-pyrrolidin-1-ylpentanoic acid
CID 23008915
3-methoxy-2-piperazin-1-ylbutanamide
CID 69091413
2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide
CID 66268249
2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate
CID 90829528
methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
CID 62879745

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate?
The IUPAC name of methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate (CID 61319155) is methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate.
What is the SMILES notation for methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate?
The canonical SMILES for methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate is CCC(C)C(C(=O)OC)N1CCCNCC1.
What is the InChIKey of methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate?
The InChIKey is VJLAXWQXPLSERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-10(2)11(12(15)16-3)14-8-5-6-13-7-9-14/h10-11,13H,4-9H2,1-3H3.
What are the key properties of methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate?
methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate has a molecular weight of 228.34 g/mol, XLogP of 0.87, 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)-3-methylpentanoate is sourced from PubChem (CID 61319155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).