methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate

C14H21N3O2 — CID 170883739

IUPACmethyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cccc(N2CCNCC2)c1
InChIInChI=1S/C14H21N3O2/c1-19-14(18)13(15)10-11-3-2-4-12(9-11)17-7-5-16-6-8-17/h2-4,9,13,16H,5-8,10,15H2,1H3
InChIKeyNWIFSTHVNGEMAV-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.14
Rot. Bonds4

About methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate

methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate (PubChem CID 170883739) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate
PubChem CID170883739
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namemethyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cccc(N2CCNCC2)c1
InChIInChI=1S/C14H21N3O2/c1-19-14(18)13(15)10-11-3-2-4-12(9-11)17-7-5-16-6-8-17/h2-4,9,13,16H,5-8,10,15H2,1H3
InChIKeyNWIFSTHVNGEMAV-UHFFFAOYSA-N
XLogP0.14
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-piperazin-1-ylphenyl)propan-2-one
CID 123427717
(3-piperazin-1-ylphenyl)methanamine
CID 83775094
1-(3-ethylphenyl)piperazine;hydrochloride
CID 19911472
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
CID 170494832
propyl 3-piperazin-1-ylbenzoate
CID 175170803
5-(3-piperazin-1-ylphenyl)-N-propan-2-ylthiophene-2-carboxamide
CID 72842682
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate (CID 170883739) is methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate is COC(=O)C(N)Cc1cccc(N2CCNCC2)c1.
What is the InChIKey of methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate?
The InChIKey is NWIFSTHVNGEMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-19-14(18)13(15)10-11-3-2-4-12(9-11)17-7-5-16-6-8-17/h2-4,9,13,16H,5-8,10,15H2,1H3.
What are the key properties of methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate?
methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate has a molecular weight of 263.34 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate is sourced from PubChem (CID 170883739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).