methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate

C8H12N2O2 — CID 159257811

IUPACmethyl 2-amino-3-(3H-pyrrol-4-yl)propanoate
SMILESCOC(=O)C(N)CC1=CN=CC1
InChIInChI=1S/C8H12N2O2/c1-12-8(11)7(9)4-6-2-3-10-5-6/h3,5,7H,2,4,9H2,1H3
InChIKeyNNCJKTDRYFPCSP-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.24
Rot. Bonds3

About methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate

methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate (PubChem CID 159257811) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3H-pyrrol-4-yl)propanoate
PubChem CID159257811
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 2-amino-3-(3H-pyrrol-4-yl)propanoate
SMILESCOC(=O)C(N)CC1=CN=CC1
InChIInChI=1S/C8H12N2O2/c1-12-8(11)7(9)4-6-2-3-10-5-6/h3,5,7H,2,4,9H2,1H3
InChIKeyNNCJKTDRYFPCSP-UHFFFAOYSA-N
XLogP0.24
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate
CID 161483987
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-amino-3-(5-methyl-1H-pyrazol-4-yl)propanoate;hydrochloride
CID 170884317
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-amino-3-(5-piperidin-1-ylfuran-2-yl)propanoate
CID 170883928
methyl 2-amino-3-selanylpropanoate
CID 174947260
methyl (2S)-2-amino-3-[2-(2-ethylphenyl)phenyl]propanoate
CID 90931571
methyl 2-amino-3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)propanoate
CID 170884134
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
CID 170883293

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate (CID 159257811) is methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate is COC(=O)C(N)CC1=CN=CC1.
What is the InChIKey of methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate?
The InChIKey is NNCJKTDRYFPCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-12-8(11)7(9)4-6-2-3-10-5-6/h3,5,7H,2,4,9H2,1H3.
What are the key properties of methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate?
methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate has a molecular weight of 168.20 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3H-pyrrol-4-yl)propanoate is sourced from PubChem (CID 159257811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).