dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate

C21H25NO7 — CID 102450873

IUPACdimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](c1ccccc1)[C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO7/c1-21(2,3)29-20(26)22-14(11-12-15(22)23)16(13-9-7-6-8-10-13)17(18(24)27-4)19(25)28-5/h6-12,14,16-17H,1-5H3/t14-,16-/m0/s1
InChIKeyQBLYXUUWYNDXBL-HOCLYGCPSA-N
MW403.43 g/mol
LogP2.43
Rot. Bonds5

About dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate

dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate (PubChem CID 102450873) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
PubChem CID102450873
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namedimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](c1ccccc1)[C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO7/c1-21(2,3)29-20(26)22-14(11-12-15(22)23)16(13-9-7-6-8-10-13)17(18(24)27-4)19(25)28-5/h6-12,14,16-17H,1-5H3/t14-,16-/m0/s1
InChIKeyQBLYXUUWYNDXBL-HOCLYGCPSA-N
XLogP2.43
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102297484
tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 134944886
tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10166888
tert-butyl (2R)-2-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 135065072
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 122207739
tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10036680
tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10828987
tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 101499858
tert-butyl (2R)-2-[(1S,2R)-2-methoxy-1-(4-methoxyanilino)-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 158274985

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate?
The IUPAC name of dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate (CID 102450873) is dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](c1ccccc1)[C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate?
The InChIKey is QBLYXUUWYNDXBL-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H25NO7/c1-21(2,3)29-20(26)22-14(11-12-15(22)23)16(13-9-7-6-8-10-13)17(18(24)27-4)19(25)28-5/h6-12,14,16-17H,1-5H3/t14-,16-/m0/s1.
What are the key properties of dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate?
dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate has a molecular weight of 403.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate is sourced from PubChem (CID 102450873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).