methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H27FN2O4 — CID 42672963

IUPACmethyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)CN(CCC(C)C)C(=O)c2cccc(F)c2)c1C
InChIInChI=1S/C22H27FN2O4/c1-13(2)9-10-25(21(27)16-7-6-8-17(23)11-16)12-18(26)19-14(3)20(22(28)29-5)24-15(19)4/h6-8,11,13,24H,9-10,12H2,1-5H3
InChIKeyNEPMPUUYPVDNOD-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.93
Rot. Bonds8

About methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42672963) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42672963
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Namemethyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)CN(CCC(C)C)C(=O)c2cccc(F)c2)c1C
InChIInChI=1S/C22H27FN2O4/c1-13(2)9-10-25(21(27)16-7-6-8-17(23)11-16)12-18(26)19-14(3)20(22(28)29-5)24-15(19)4/h6-8,11,13,24H,9-10,12H2,1-5H3
InChIKeyNEPMPUUYPVDNOD-UHFFFAOYSA-N
XLogP3.93
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[(3-fluorobenzoyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671054
methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672965
methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 83279903
methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672864
methyl 4-[2-[(3-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671048
methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672885
methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675911
methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672847
methyl 1-ethyl-4-[2-[ethyl-(3-fluorobenzoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677730
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822625
methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672830
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42672963) is methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)CN(CCC(C)C)C(=O)c2cccc(F)c2)c1C.
What is the InChIKey of methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NEPMPUUYPVDNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-13(2)9-10-25(21(27)16-7-6-8-17(23)11-16)12-18(26)19-14(3)20(22(28)29-5)24-15(19)4/h6-8,11,13,24H,9-10,12H2,1-5H3.
What are the key properties of methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42672963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).