[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C18H20N2O5 — CID 9385731

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(C(C)=O)c[nH]2)cc1
InChIInChI=1S/C18H20N2O5/c1-11(21)14-8-16(19-10-14)18(23)25-12(2)17(22)20-9-13-4-6-15(24-3)7-5-13/h4-8,10,12,19H,9H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyKRSOPRANYGWTEJ-LBPRGKRZSA-N
MW344.37 g/mol
LogP2.09
Rot. Bonds7

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385731) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385731
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(C(C)=O)c[nH]2)cc1
InChIInChI=1S/C18H20N2O5/c1-11(21)14-8-16(19-10-14)18(23)25-12(2)17(22)20-9-13-4-6-15(24-3)7-5-13/h4-8,10,12,19H,9H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyKRSOPRANYGWTEJ-LBPRGKRZSA-N
XLogP2.09
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386239
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 7466085
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783782
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385568
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373431
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7284211
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786153
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786151
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385809

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385731) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(C(C)=O)c[nH]2)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is KRSOPRANYGWTEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11(21)14-8-16(19-10-14)18(23)25-12(2)17(22)20-9-13-4-6-15(24-3)7-5-13/h4-8,10,12,19H,9H2,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).