[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

C16H17ClN2O4 — CID 7284533

IUPAC[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cccn1C
InChIInChI=1S/C16H17ClN2O4/c1-10(23-16(21)13-5-4-8-19(13)2)15(20)18-12-9-11(17)6-7-14(12)22-3/h4-10H,1-3H3,(H,18,20)/t10-/m0/s1
InChIKeyNFWCXUAZSXVPCE-JTQLQIEISA-N
MW336.78 g/mol
LogP2.87
Rot. Bonds5

About [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 7284533) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID7284533
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cccn1C
InChIInChI=1S/C16H17ClN2O4/c1-10(23-16(21)13-5-4-8-19(13)2)15(20)18-12-9-11(17)6-7-14(12)22-3/h4-10H,1-3H3,(H,18,20)/t10-/m0/s1
InChIKeyNFWCXUAZSXVPCE-JTQLQIEISA-N
XLogP2.87
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (CID 7284533) is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cccn1C.
What is the InChIKey of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is NFWCXUAZSXVPCE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-10(23-16(21)13-5-4-8-19(13)2)15(20)18-12-9-11(17)6-7-14(12)22-3/h4-10H,1-3H3,(H,18,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7284533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).