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

C9H18N2O3 — CID 104711236

IUPACmethyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)N1CCCNCC1
InChIInChI=1S/C9H18N2O3/c1-14-9(13)8(7-12)11-5-2-3-10-4-6-11/h8,10,12H,2-7H2,1H3
InChIKeyFPJIFUGVNPEBBU-UHFFFAOYSA-N
MW202.25 g/mol
LogP-1.18
Rot. Bonds3

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

methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate (PubChem CID 104711236) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
PubChem CID104711236
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Namemethyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)N1CCCNCC1
InChIInChI=1S/C9H18N2O3/c1-14-9(13)8(7-12)11-5-2-3-10-4-6-11/h8,10,12H,2-7H2,1H3
InChIKeyFPJIFUGVNPEBBU-UHFFFAOYSA-N
XLogP-1.18
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate?
The IUPAC name of methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate (CID 104711236) is methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate is COC(=O)C(CO)N1CCCNCC1.
What is the InChIKey of methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate?
The InChIKey is FPJIFUGVNPEBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-14-9(13)8(7-12)11-5-2-3-10-4-6-11/h8,10,12H,2-7H2,1H3.
What are the key properties of methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate?
methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate has a molecular weight of 202.25 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate is sourced from PubChem (CID 104711236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).