[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H28N2O4 — CID 7560698

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2[nH]c(C)c([C@H](C)O)c2C)c(C)c1
InChIInChI=1S/C21H28N2O4/c1-10-8-11(2)18(12(3)9-10)23-20(25)16(7)27-21(26)19-13(4)17(15(6)24)14(5)22-19/h8-9,15-16,22,24H,1-7H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyOZMVHMQHTIXPLS-HOTGVXAUSA-N
MW372.47 g/mol
LogP3.79
Rot. Bonds5

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7560698) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7560698
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2[nH]c(C)c([C@H](C)O)c2C)c(C)c1
InChIInChI=1S/C21H28N2O4/c1-10-8-11(2)18(12(3)9-10)23-20(25)16(7)27-21(26)19-13(4)17(15(6)24)14(5)22-19/h8-9,15-16,22,24H,1-7H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyOZMVHMQHTIXPLS-HOTGVXAUSA-N
XLogP3.79
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55357561
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560367
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661913
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7406602
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663359
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663338
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7560698) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2[nH]c(C)c([C@H](C)O)c2C)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OZMVHMQHTIXPLS-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-10-8-11(2)18(12(3)9-10)23-20(25)16(7)27-21(26)19-13(4)17(15(6)24)14(5)22-19/h8-9,15-16,22,24H,1-7H3,(H,23,25)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7560698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).