[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

C16H17ClN2O4 — CID 9310800

IUPAC[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1ccc[nH]1
InChIInChI=1S/C16H17ClN2O4/c1-9-7-13(14(22-3)8-11(9)17)19-15(20)10(2)23-16(21)12-5-4-6-18-12/h4-8,10,18H,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyGHODOQQFMARWMK-JTQLQIEISA-N
MW336.78 g/mol
LogP3.17
Rot. Bonds5

About [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 9310800) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID9310800
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1ccc[nH]1
InChIInChI=1S/C16H17ClN2O4/c1-9-7-13(14(22-3)8-11(9)17)19-15(20)10(2)23-16(21)12-5-4-6-18-12/h4-8,10,18H,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyGHODOQQFMARWMK-JTQLQIEISA-N
XLogP3.17
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382415
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540414
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 51726699
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 46649016
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549965
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 43042529
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33062307
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 43014701
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23744736
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954536
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063301

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (CID 9310800) is [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1ccc[nH]1.
What is the InChIKey of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is GHODOQQFMARWMK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-9-7-13(14(22-3)8-11(9)17)19-15(20)10(2)23-16(21)12-5-4-6-18-12/h4-8,10,18H,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9310800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).