methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate

C14H21N3O2 — CID 54890200

IUPACmethyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
SMILESCOC(=O)C(C)(c1ccccn1)N1CCCNCC1
InChIInChI=1S/C14H21N3O2/c1-14(13(18)19-2,12-6-3-4-8-16-12)17-10-5-7-15-9-11-17/h3-4,6,8,15H,5,7,9-11H2,1-2H3
InChIKeyUBRIFMQTUBFNRJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.77
Rot. Bonds3

About methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate

methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate (PubChem CID 54890200) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
PubChem CID54890200
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namemethyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
SMILESCOC(=O)C(C)(c1ccccn1)N1CCCNCC1
InChIInChI=1S/C14H21N3O2/c1-14(13(18)19-2,12-6-3-4-8-16-12)17-10-5-7-15-9-11-17/h3-4,6,8,15H,5,7,9-11H2,1-2H3
InChIKeyUBRIFMQTUBFNRJ-UHFFFAOYSA-N
XLogP0.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-chlorophenyl)-2-piperazin-1-ylpropanoate
CID 54895358
2-(3-oxopiperazin-1-yl)-2-pyridin-2-ylpropanoic acid
CID 114992503
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
ethyl 2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpropanoate
CID 59570548
methyl 2-methyl-2-pyridin-2-ylpropanoate
CID 58077167
methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate
CID 60994107
2-(1,4-diazepan-1-yl)-2-(2-fluorophenyl)propanamide
CID 54891219
methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate
CID 61002598
methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate
CID 62488796
methyl (2R)-2-(methylamino)-2-pyridin-2-ylpropanoate
CID 93309846
2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid
CID 60994521
2-pyridin-2-ylpropan-2-yl carbamate
CID 67418657

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate?
The IUPAC name of methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate (CID 54890200) is methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate?
The canonical SMILES for methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate is COC(=O)C(C)(c1ccccn1)N1CCCNCC1.
What is the InChIKey of methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate?
The InChIKey is UBRIFMQTUBFNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(13(18)19-2,12-6-3-4-8-16-12)17-10-5-7-15-9-11-17/h3-4,6,8,15H,5,7,9-11H2,1-2H3.
What are the key properties of methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate?
methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate has a molecular weight of 263.34 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate is sourced from PubChem (CID 54890200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).