methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate

C14H17N3O2 — CID 170884380

IUPACmethyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate
SMILESCOC(=O)C(N)Cc1cccn1Cc1cccnc1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)13(15)8-12-5-3-7-17(12)10-11-4-2-6-16-9-11/h2-7,9,13H,8,10,15H2,1H3
InChIKeyXPPCXZMHUNOXJW-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.97
Rot. Bonds5

About methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate

methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate (PubChem CID 170884380) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate
PubChem CID170884380
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate
SMILESCOC(=O)C(N)Cc1cccn1Cc1cccnc1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)13(15)8-12-5-3-7-17(12)10-11-4-2-6-16-9-11/h2-7,9,13H,8,10,15H2,1H3
InChIKeyXPPCXZMHUNOXJW-UHFFFAOYSA-N
XLogP0.97
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxyethyl (2R)-2-amino-3-pyridin-3-ylpropanoate
CID 142428515
methyl 2-amino-3-(4-pyridin-3-yloxyphenyl)propanoate
CID 24730209
methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
CID 24828316
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
methyl 2-amino-3-(1-cyclohexylpyrrol-2-yl)propanoate
CID 170884332
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690739
2-amino-N-ethyl-3-pyridin-3-ylpropanamide
CID 129276971
methyl (2R)-2-amino-3-(3-methyl-4-pyridinyl)propanoate
CID 55277902
methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
CID 93035167
N-methyl-1-[1-(2-pyridin-3-ylethyl)pyrrol-2-yl]methanamine
CID 66400952

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate (CID 170884380) is methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate is COC(=O)C(N)Cc1cccn1Cc1cccnc1.
What is the InChIKey of methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate?
The InChIKey is XPPCXZMHUNOXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-14(18)13(15)8-12-5-3-7-17(12)10-11-4-2-6-16-9-11/h2-7,9,13H,8,10,15H2,1H3.
What are the key properties of methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate?
methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate has a molecular weight of 259.31 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 170884380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).