4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C14H20N2O5 — CID 103536826

IUPAC4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCOC1CN(C(=O)c2c(C)[nH]c(C(=O)O)c2C)CC1OC
InChIInChI=1S/C14H20N2O5/c1-7-11(8(2)15-12(7)14(18)19)13(17)16-5-9(20-3)10(6-16)21-4/h9-10,15H,5-6H2,1-4H3,(H,18,19)
InChIKeyKZNBXXCLAWRUCO-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.82
Rot. Bonds4

About 4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 103536826) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID103536826
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCOC1CN(C(=O)c2c(C)[nH]c(C(=O)O)c2C)CC1OC
InChIInChI=1S/C14H20N2O5/c1-7-11(8(2)15-12(7)14(18)19)13(17)16-5-9(20-3)10(6-16)21-4/h9-10,15H,5-6H2,1-4H3,(H,18,19)
InChIKeyKZNBXXCLAWRUCO-UHFFFAOYSA-N
XLogP0.82
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 102934038
1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
CID 138810698
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 74247837
(3R,4S)-3,4-dimethoxypyrrolidine-1-carboxylic acid
CID 20745982
(3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103579430
methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
CID 17488997
ethyl 5-[3-(dimethylamino)azetidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71905912
ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 95230982
(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95551845
3-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-4,5,6-trimethyl-1H-pyridin-2-one
CID 121494382
1-[4-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
CID 133109471

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 103536826) is 4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is COC1CN(C(=O)c2c(C)[nH]c(C(=O)O)c2C)CC1OC.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is KZNBXXCLAWRUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-7-11(8(2)15-12(7)14(18)19)13(17)16-5-9(20-3)10(6-16)21-4/h9-10,15H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 103536826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).