[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate

C20H18N2O3 — CID 8546739

IUPAC[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccc[nH]2)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-14-9-11-16(12-10-14)22-19(23)18(15-6-3-2-4-7-15)25-20(24)17-8-5-13-21-17/h2-13,18,21H,1H3,(H,22,23)/t18-/m1/s1
InChIKeyLSBJGQZAHTWQDN-GOSISDBHSA-N
MW334.38 g/mol
LogP3.86
Rot. Bonds5

About [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate

[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8546739) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
PubChem CID8546739
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccc[nH]2)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-14-9-11-16(12-10-14)22-19(23)18(15-6-3-2-4-7-15)25-20(24)17-8-5-13-21-17/h2-13,18,21H,1H3,(H,22,23)/t18-/m1/s1
InChIKeyLSBJGQZAHTWQDN-GOSISDBHSA-N
XLogP3.86
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835040
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835039
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320838
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7812557
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548296
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55442099
2-hydroxy-N-(4-methylphenyl)-2-phenylacetamide
CID 3709657
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2646822

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate (CID 8546739) is [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate is Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc[nH]2)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is LSBJGQZAHTWQDN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14-9-11-16(12-10-14)22-19(23)18(15-6-3-2-4-7-15)25-20(24)17-8-5-13-21-17/h2-13,18,21H,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate?
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8546739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).