dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate

C16H24N2O6 — CID 142336707

IUPACdimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)c1ccn([C@@H](C)CNC(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C16H24N2O6/c1-10(9-17-15(21)24-16(2,3)4)18-8-7-11(13(19)22-5)12(18)14(20)23-6/h7-8,10H,9H2,1-6H3,(H,17,21)/t10-/m0/s1
InChIKeyBXLAXOSMTATGRX-JTQLQIEISA-N
MW340.38 g/mol
LogP2.15
Rot. Bonds5

About dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate

dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate (PubChem CID 142336707) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate
PubChem CID142336707
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Namedimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)c1ccn([C@@H](C)CNC(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C16H24N2O6/c1-10(9-17-15(21)24-16(2,3)4)18-8-7-11(13(19)22-5)12(18)14(20)23-6/h7-8,10H,9H2,1-6H3,(H,17,21)/t10-/m0/s1
InChIKeyBXLAXOSMTATGRX-JTQLQIEISA-N
XLogP2.15
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate
CID 175520064
methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
CID 170120050
tert-butyl N-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propyl]carbamate
CID 141048401
tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate
CID 175182745
tert-butyl N-(2-imidazol-1-ylpropyl)carbamate
CID 151187469
tert-butyl N-[(2R)-2-pyrrolidin-1-ylpropyl]carbamate
CID 174442745
methyl 4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388774
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798
tert-butyl N-[2-(4-aminopyrazol-1-yl)propyl]carbamate
CID 84728085

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate (CID 142336707) is dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate is COC(=O)c1ccn([C@@H](C)CNC(=O)OC(C)(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate?
The InChIKey is BXLAXOSMTATGRX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H24N2O6/c1-10(9-17-15(21)24-16(2,3)4)18-8-7-11(13(19)22-5)12(18)14(20)23-6/h7-8,10H,9H2,1-6H3,(H,17,21)/t10-/m0/s1.
What are the key properties of dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate?
dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 142336707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).