ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H22N2O5 — CID 35062161

IUPACethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C19H22N2O5/c1-5-24-19(23)17-10(2)16(12(4)20-17)18(22)21-11(3)13-6-7-14-15(8-13)26-9-25-14/h6-8,11,20H,5,9H2,1-4H3,(H,21,22)/t11-/m1/s1
InChIKeyHTXZMPMAFLWTKZ-LLVKDONJSA-N
MW358.39 g/mol
LogP3.03
Rot. Bonds5

About ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 35062161) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID35062161
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nameethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C19H22N2O5/c1-5-24-19(23)17-10(2)16(12(4)20-17)18(22)21-11(3)13-6-7-14-15(8-13)26-9-25-14/h6-8,11,20H,5,9H2,1-4H3,(H,21,22)/t11-/m1/s1
InChIKeyHTXZMPMAFLWTKZ-LLVKDONJSA-N
XLogP3.03
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500565
4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 94439243
ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390574
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
4-O-ethyl 2-O-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508479
ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55583830
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78908462
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 35062161) is ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is HTXZMPMAFLWTKZ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-5-24-19(23)17-10(2)16(12(4)20-17)18(22)21-11(3)13-6-7-14-15(8-13)26-9-25-14/h6-8,11,20H,5,9H2,1-4H3,(H,21,22)/t11-/m1/s1.
What are the key properties of ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 35062161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).