ethyl 3-(pyrrol-1-ylamino)propanoate

C9H14N2O2 — CID 79100627

IUPACethyl 3-(pyrrol-1-ylamino)propanoate
SMILESCCOC(=O)CCNn1cccc1
InChIInChI=1S/C9H14N2O2/c1-2-13-9(12)5-6-10-11-7-3-4-8-11/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeySVOSVZIXAFDOHM-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.98
Rot. Bonds5

About ethyl 3-(pyrrol-1-ylamino)propanoate

ethyl 3-(pyrrol-1-ylamino)propanoate (PubChem CID 79100627) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 3-(pyrrol-1-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(pyrrol-1-ylamino)propanoate
PubChem CID79100627
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 3-(pyrrol-1-ylamino)propanoate
SMILESCCOC(=O)CCNn1cccc1
InChIInChI=1S/C9H14N2O2/c1-2-13-9(12)5-6-10-11-7-3-4-8-11/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeySVOSVZIXAFDOHM-UHFFFAOYSA-N
XLogP0.98
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2,5-dimethylpyrrol-1-yl)amino]propanoate
CID 79100861
ethyl 3-(pyrrol-1-ylamino)butanoate
CID 79100098
ethyl 3-(methylamino)propanoate;methane
CID 159702101
ethyl 3-[2-(2-oxo-1-pyridinyl)ethylamino]propanoate
CID 82897754
ethyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]propanoate
CID 62481737
ethyl 3-anilinopropanoate
CID 10910393
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
aniline;ethyl 3-anilinopropanoate
CID 158808649
ethyl 3-(chloromethylsulfonylamino)propanoate
CID 63664767
methyl 2-[(3-ethoxy-3-oxopropyl)amino]propanoate
CID 61499632
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]propanoate
CID 80908084

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(pyrrol-1-ylamino)propanoate?
The IUPAC name of ethyl 3-(pyrrol-1-ylamino)propanoate (CID 79100627) is ethyl 3-(pyrrol-1-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(pyrrol-1-ylamino)propanoate?
The canonical SMILES for ethyl 3-(pyrrol-1-ylamino)propanoate is CCOC(=O)CCNn1cccc1.
What is the InChIKey of ethyl 3-(pyrrol-1-ylamino)propanoate?
The InChIKey is SVOSVZIXAFDOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-13-9(12)5-6-10-11-7-3-4-8-11/h3-4,7-8,10H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(pyrrol-1-ylamino)propanoate?
ethyl 3-(pyrrol-1-ylamino)propanoate has a molecular weight of 182.22 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(pyrrol-1-ylamino)propanoate is sourced from PubChem (CID 79100627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).