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

C15H14Cl2N2O4 — CID 41291652

IUPAC[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C15H14Cl2N2O4/c1-8(23-15(21)12-6-10(17)7-18-12)14(20)19-11-5-9(16)3-4-13(11)22-2/h3-8,18H,1-2H3,(H,19,20)/t8-/m0/s1
InChIKeyAMORHUOJFPNNNK-QMMMGPOBSA-N
MW357.19 g/mol
LogP3.51
Rot. Bonds5

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

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 41291652) has the molecular formula C15H14Cl2N2O4 and a molecular weight of 357.19 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID41291652
Molecular FormulaC15H14Cl2N2O4
Molecular Weight357.19 g/mol
Exact Mass356.03
IUPAC Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C15H14Cl2N2O4/c1-8(23-15(21)12-6-10(17)7-18-12)14(20)19-11-5-9(16)3-4-13(11)22-2/h3-8,18H,1-2H3,(H,19,20)/t8-/m0/s1
InChIKeyAMORHUOJFPNNNK-QMMMGPOBSA-N
XLogP3.51
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7492929
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
CID 55425996
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953599

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate (CID 41291652) is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate is COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is AMORHUOJFPNNNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4/c1-8(23-15(21)12-6-10(17)7-18-12)14(20)19-11-5-9(16)3-4-13(11)22-2/h3-8,18H,1-2H3,(H,19,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 357.19 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 41291652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).