3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate

C10H10NO4- — CID 170993886

IUPAC3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c(C(=O)[O-])[nH]1
InChIInChI=1S/C10H11NO4/c1-15-10(14)7-4-6(5-2-3-5)8(11-7)9(12)13/h4-5,11H,2-3H2,1H3,(H,12,13)/p-1
InChIKeySJQQUIRAWPSSTJ-UHFFFAOYSA-M
MW208.19 g/mol
LogP0.04
Rot. Bonds3

About 3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate

3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate (PubChem CID 170993886) has the molecular formula C10H10NO4- and a molecular weight of 208.19 g/mol. Its IUPAC name is 3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate
PubChem CID170993886
Molecular FormulaC10H10NO4-
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC Name3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c(C(=O)[O-])[nH]1
InChIInChI=1S/C10H11NO4/c1-15-10(14)7-4-6(5-2-3-5)8(11-7)9(12)13/h4-5,11H,2-3H2,1H3,(H,12,13)/p-1
InChIKeySJQQUIRAWPSSTJ-UHFFFAOYSA-M
XLogP0.04
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Ethyl indole-2-carboxylate
CID 73125
ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 678569
Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
CID 137479
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
Methyl 1H-indole-2-carboxylate
CID 70992
1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
CID 137477
ethyl 4-({[4-(ethoxycarbonyl)phenyl]amino}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 706690
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2769440

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate (CID 170993886) is 3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C2CC2)c(C(=O)[O-])[nH]1.
What is the InChIKey of 3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate?
The InChIKey is SJQQUIRAWPSSTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO4/c1-15-10(14)7-4-6(5-2-3-5)8(11-7)9(12)13/h4-5,11H,2-3H2,1H3,(H,12,13)/p-1.
What are the key properties of 3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate?
3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate has a molecular weight of 208.19 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170993886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).