methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate

C20H19ClN2O4 — CID 91369280

IUPACmethyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3Cl)cc2)[C@H](C(=O)OC)C1
InChIInChI=1S/C20H19ClN2O4/c1-26-20(25)18-11-15(22-27-2)12-23(18)19(24)14-9-7-13(8-10-14)16-5-3-4-6-17(16)21/h3-10,12,18,22H,11H2,1-2H3/t18-/m0/s1
InChIKeyRHTZMVZURJJJMZ-SFHVURJKSA-N
MW386.84 g/mol
LogP3.39
Rot. Bonds5

About methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate

methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate (PubChem CID 91369280) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate
PubChem CID91369280
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Namemethyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3Cl)cc2)[C@H](C(=O)OC)C1
InChIInChI=1S/C20H19ClN2O4/c1-26-20(25)18-11-15(22-27-2)12-23(18)19(24)14-9-7-13(8-10-14)16-5-3-4-6-17(16)21/h3-10,12,18,22H,11H2,1-2H3/t18-/m0/s1
InChIKeyRHTZMVZURJJJMZ-SFHVURJKSA-N
XLogP3.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate (CID 91369280) is methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate is CONC1=CN(C(=O)c2ccc(-c3ccccc3Cl)cc2)[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate?
The InChIKey is RHTZMVZURJJJMZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-26-20(25)18-11-15(22-27-2)12-23(18)19(24)14-9-7-13(8-10-14)16-5-3-4-6-17(16)21/h3-10,12,18,22H,11H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate?
methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-(2-chlorophenyl)benzoyl]-4-(methoxyamino)-2,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 91369280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).