ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H29N3O4 — CID 42671151

IUPACethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)NC(C)(C)C)C2CC2)c1C
InChIInChI=1S/C19H29N3O4/c1-7-26-17(24)16-11(2)15(12(3)20-16)14(23)10-22(13-8-9-13)18(25)21-19(4,5)6/h13,20H,7-10H2,1-6H3,(H,21,25)
InChIKeyFPYFYDAONDKIQE-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.96
Rot. Bonds6

About ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42671151) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42671151
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nameethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)NC(C)(C)C)C2CC2)c1C
InChIInChI=1S/C19H29N3O4/c1-7-26-17(24)16-11(2)15(12(3)20-16)14(23)10-22(13-8-9-13)18(25)21-19(4,5)6/h13,20H,7-10H2,1-6H3,(H,21,25)
InChIKeyFPYFYDAONDKIQE-UHFFFAOYSA-N
XLogP2.96
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-[cyclopropyl(ethylcarbamoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671153
ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666784
ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130568
ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672280
ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671150
ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130703
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 3,5-dimethyl-4-[2-[methyl(2-methylpropanoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42673003
ethyl 4-[2-(cyclobutanecarbonyloxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16595795
ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671269
ethyl 3,5-dimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516725
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42671151) is ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)NC(C)(C)C)C2CC2)c1C.
What is the InChIKey of ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FPYFYDAONDKIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-7-26-17(24)16-11(2)15(12(3)20-16)14(23)10-22(13-8-9-13)18(25)21-19(4,5)6/h13,20H,7-10H2,1-6H3,(H,21,25).
What are the key properties of ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42671151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).