ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate

C13H17NO3 — CID 13349846

IUPACethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C)c1C(=O)C1CC1
InChIInChI=1S/C13H17NO3/c1-4-17-13(16)11-10(7(2)8(3)14-11)12(15)9-5-6-9/h9,14H,4-6H2,1-3H3
InChIKeyVITQNQKJOYTOIA-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.40
Rot. Bonds4

About ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 13349846) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID13349846
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C)c1C(=O)C1CC1
InChIInChI=1S/C13H17NO3/c1-4-17-13(16)11-10(7(2)8(3)14-11)12(15)9-5-6-9/h9,14H,4-6H2,1-3H3
InChIKeyVITQNQKJOYTOIA-UHFFFAOYSA-N
XLogP2.40
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
ethyl 4-[2-[cyclopropanecarbonyl(propan-2-yl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42800474
ethyl 4-[2-(cyclobutanecarbonyloxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16595795
ethyl 3-[(Z)-1,4-dichlorobut-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 13349850
ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608033
ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 98431729
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
CID 171535763
CID 171535763
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 5-(2-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112758848

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate (CID 13349846) is ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C)c1C(=O)C1CC1.
What is the InChIKey of ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VITQNQKJOYTOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-17-13(16)11-10(7(2)8(3)14-11)12(15)9-5-6-9/h9,14H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 13349846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).