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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(1,4-diazepan-1-yl)pentanoate
CID 60993244
methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
CID 62879745
methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319155
2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide
CID 66268249
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
CID 57254174
methyl 4-hydroxy-2-piperidin-1-ylbutanoate
CID 105453618
methyl (2R)-3-amino-2-piperidin-1-ylpropanoate
CID 86664944
3-methoxy-2-piperazin-1-ylpropanehydrazide
CID 103229611
dimethyl 2-pyrrolidin-1-ylbutanedioate
CID 4892838
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
CID 81100239

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).