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

C20H21N3O4 — CID 55620212

IUPACethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3oc(C4CC4)nc3c2)c1C
InChIInChI=1S/C20H21N3O4/c1-4-26-20(25)16-10(2)17(21-11(16)3)18(24)22-13-7-8-15-14(9-13)23-19(27-15)12-5-6-12/h7-9,12,21H,4-6H2,1-3H3,(H,22,24)
InChIKeyXDKOZFKCRREIEZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.08
Rot. Bonds5

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

ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55620212) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55620212
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Nameethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3oc(C4CC4)nc3c2)c1C
InChIInChI=1S/C20H21N3O4/c1-4-26-20(25)16-10(2)17(21-11(16)3)18(24)22-13-7-8-15-14(9-13)23-19(27-15)12-5-6-12/h7-9,12,21H,4-6H2,1-3H3,(H,22,24)
InChIKeyXDKOZFKCRREIEZ-UHFFFAOYSA-N
XLogP4.08
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
methyl 2-ethyl-4-methyl-5-[(2-methyl-1,3-benzoxazol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17456589
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 167804334
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-(prop-2-ynylamino)acetamide
CID 79287727
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 51098304
7-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 46416324
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(1-methylpyrazol-4-yl)urea
CID 71940384
ethyl 5-[[1-(2-methoxyethyl)indol-5-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51129932
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide;hydrochloride
CID 119290775
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
5-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpentanamide
CID 104683893
2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46471936

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55620212) is ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3oc(C4CC4)nc3c2)c1C.
What is the InChIKey of ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XDKOZFKCRREIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-4-26-20(25)16-10(2)17(21-11(16)3)18(24)22-13-7-8-15-14(9-13)23-19(27-15)12-5-6-12/h7-9,12,21H,4-6H2,1-3H3,(H,22,24).
What are the key properties of ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55620212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).