[(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium

C18H22ClN2O3+ — CID 9334915

IUPAC[(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H21ClN2O3/c1-10-16(18(23)24-4)12(3)21-17(10)15(22)9-20-11(2)13-5-7-14(19)8-6-13/h5-8,11,20-21H,9H2,1-4H3/p+1/t11-/m1/s1
InChIKeyOZCWEILSBVSSHM-LLVKDONJSA-O
MW349.84 g/mol
LogP2.58
Rot. Bonds6

About [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium

[(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium (PubChem CID 9334915) has the molecular formula C18H22ClN2O3+ and a molecular weight of 349.84 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
PubChem CID9334915
Molecular FormulaC18H22ClN2O3+
Molecular Weight349.84 g/mol
Exact Mass349.13
IUPAC Name[(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H21ClN2O3/c1-10-16(18(23)24-4)12(3)21-17(10)15(22)9-20-11(2)13-5-7-14(19)8-6-13/h5-8,11,20-21H,9H2,1-4H3/p+1/t11-/m1/s1
InChIKeyOZCWEILSBVSSHM-LLVKDONJSA-O
XLogP2.58
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253614
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211
methyl 5-[(2S)-2-[2-(4-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7750707
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 5-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112775621
methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46513083
methyl 2,4-dimethyl-5-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 9392196
methyl 5-[2-(5-chloro-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4876296
methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26114629
methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30157504
methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396893
methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 134004695

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium (CID 9334915) is [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium is COC(=O)c1c(C)[nH]c(C(=O)C[NH2+][C@H](C)c2ccc(Cl)cc2)c1C.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium?
The InChIKey is OZCWEILSBVSSHM-LLVKDONJSA-O. The full InChI is InChI=1S/C18H21ClN2O3/c1-10-16(18(23)24-4)12(3)21-17(10)15(22)9-20-11(2)13-5-7-14(19)8-6-13/h5-8,11,20-21H,9H2,1-4H3/p+1/t11-/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium?
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium has a molecular weight of 349.84 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)ethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium is sourced from PubChem (CID 9334915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).