ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride

C12H18ClN3O3 — CID 119817091

IUPACethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)C2(N)CC2)cn1C.Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-3-18-10(16)9-6-8(7-15(9)2)14-11(17)12(13)4-5-12;/h6-7H,3-5,13H2,1-2H3,(H,14,17);1H
InChIKeyOBYZGCOVCWHCHD-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.05
Rot. Bonds4

About ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride

ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride (PubChem CID 119817091) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride
PubChem CID119817091
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Nameethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)C2(N)CC2)cn1C.Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-3-18-10(16)9-6-8(7-15(9)2)14-11(17)12(13)4-5-12;/h6-7H,3-5,13H2,1-2H3,(H,14,17);1H
InChIKeyOBYZGCOVCWHCHD-UHFFFAOYSA-N
XLogP1.05
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-aminopropanoylamino)-1-methylpyrrole-2-carboxylate
CID 119342719
ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate
CID 119342742
ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride
CID 119940391
ethyl 1-methyl-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrrole-2-carboxylate
CID 90292042
methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 120921441
ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate
CID 21105278
ethyl 2-[(1-aminocyclopropanecarbonyl)amino]-5-methylthiophene-3-carboxylate
CID 65457704
1-amino-N-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 65465042
ethyl 4-[[(2R)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]-1-methylpyrrole-2-carboxylate
CID 95783175
1-amino-N-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 65465915
ethyl 4-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]-1-methylpyrrole-2-carboxylate
CID 146089004
ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate
CID 97359534

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride (CID 119817091) is ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride is CCOC(=O)c1cc(NC(=O)C2(N)CC2)cn1C.Cl.
What is the InChIKey of ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride?
The InChIKey is OBYZGCOVCWHCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.ClH/c1-3-18-10(16)9-6-8(7-15(9)2)14-11(17)12(13)4-5-12;/h6-7H,3-5,13H2,1-2H3,(H,14,17);1H.
What are the key properties of ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride?
ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride has a molecular weight of 287.75 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 119817091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).