[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate

C23H28N2O7S — CID 40927541

IUPAC[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C23H28N2O7S/c1-14-19(23(28)31-4)15(2)24-20(14)21(26)16(3)32-22(27)17-10-12-25(13-11-17)33(29,30)18-8-6-5-7-9-18/h5-9,16-17,24H,10-13H2,1-4H3/t16-/m1/s1
InChIKeyXFWGLVMKRPUOJN-MRXNPFEDSA-N
MW476.55 g/mol
LogP2.63
Rot. Bonds7

About [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate

[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 40927541) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID40927541
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C23H28N2O7S/c1-14-19(23(28)31-4)15(2)24-20(14)21(26)16(3)32-22(27)17-10-12-25(13-11-17)33(29,30)18-8-6-5-7-9-18/h5-9,16-17,24H,10-13H2,1-4H3/t16-/m1/s1
InChIKeyXFWGLVMKRPUOJN-MRXNPFEDSA-N
XLogP2.63
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2,4-dimethyl-5-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 42978816
methyl 2,4-dimethyl-5-[2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
CID 55442710
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylate
CID 51962013
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 41080814
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
methyl 5-[(2S)-2-(2,3-dichlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2557040
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223
[1-[(1,1-dioxothiolan-3-yl)amino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 45354792
methyl 5-[(2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7821870
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 40927541) is [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1C.
What is the InChIKey of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is XFWGLVMKRPUOJN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-14-19(23(28)31-4)15(2)24-20(14)21(26)16(3)32-22(27)17-10-12-25(13-11-17)33(29,30)18-8-6-5-7-9-18/h5-9,16-17,24H,10-13H2,1-4H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 40927541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).