methyl 3-(1H-pyrrole-2-carbonylamino)propanoate

C9H12N2O3 — CID 11830343

IUPACmethyl 3-(1H-pyrrole-2-carbonylamino)propanoate
SMILESCOC(=O)CCNC(=O)c1ccc[nH]1
InChIInChI=1S/C9H12N2O3/c1-14-8(12)4-6-11-9(13)7-3-2-5-10-7/h2-3,5,10H,4,6H2,1H3,(H,11,13)
InChIKeyRJXBHVQVVYRWFI-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.31
Rot. Bonds4

About methyl 3-(1H-pyrrole-2-carbonylamino)propanoate

methyl 3-(1H-pyrrole-2-carbonylamino)propanoate (PubChem CID 11830343) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 3-(1H-pyrrole-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-pyrrole-2-carbonylamino)propanoate
PubChem CID11830343
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 3-(1H-pyrrole-2-carbonylamino)propanoate
SMILESCOC(=O)CCNC(=O)c1ccc[nH]1
InChIInChI=1S/C9H12N2O3/c1-14-8(12)4-6-11-9(13)7-3-2-5-10-7/h2-3,5,10H,4,6H2,1H3,(H,11,13)
InChIKeyRJXBHVQVVYRWFI-UHFFFAOYSA-N
XLogP0.31
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-pyrrole-2-carbonylamino)propanoate?
The IUPAC name of methyl 3-(1H-pyrrole-2-carbonylamino)propanoate (CID 11830343) is methyl 3-(1H-pyrrole-2-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-(1H-pyrrole-2-carbonylamino)propanoate?
The canonical SMILES for methyl 3-(1H-pyrrole-2-carbonylamino)propanoate is COC(=O)CCNC(=O)c1ccc[nH]1.
What is the InChIKey of methyl 3-(1H-pyrrole-2-carbonylamino)propanoate?
The InChIKey is RJXBHVQVVYRWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-8(12)4-6-11-9(13)7-3-2-5-10-7/h2-3,5,10H,4,6H2,1H3,(H,11,13).
What are the key properties of methyl 3-(1H-pyrrole-2-carbonylamino)propanoate?
methyl 3-(1H-pyrrole-2-carbonylamino)propanoate has a molecular weight of 196.21 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-pyrrole-2-carbonylamino)propanoate is sourced from PubChem (CID 11830343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).