[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C25H30N2O7S — CID 39965209

IUPAC[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)CC1
InChIInChI=1S/C25H30N2O7S/c1-18(23(28)26(2)17-19-9-5-4-6-10-19)34-24(29)20-13-15-27(16-14-20)35(31,32)22-12-8-7-11-21(22)25(30)33-3/h4-12,18,20H,13-17H2,1-3H3/t18-/m0/s1
InChIKeyTZHGYNDGGWTMJJ-SFHVURJKSA-N
MW502.59 g/mol
LogP2.46
Rot. Bonds8

About [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 39965209) has the molecular formula C25H30N2O7S and a molecular weight of 502.59 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID39965209
Molecular FormulaC25H30N2O7S
Molecular Weight502.59 g/mol
Exact Mass502.18
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)CC1
InChIInChI=1S/C25H30N2O7S/c1-18(23(28)26(2)17-19-9-5-4-6-10-19)34-24(29)20-13-15-27(16-14-20)35(31,32)22-12-8-7-11-21(22)25(30)33-3/h4-12,18,20H,13-17H2,1-3H3/t18-/m0/s1
InChIKeyTZHGYNDGGWTMJJ-SFHVURJKSA-N
XLogP2.46
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24818350
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836607
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 42968641
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420117
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
N-benzyl-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27665709
N-benzyl-N-methyl-1-(2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113004165
methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55857553

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 39965209) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)CC1.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is TZHGYNDGGWTMJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N2O7S/c1-18(23(28)26(2)17-19-9-5-4-6-10-19)34-24(29)20-13-15-27(16-14-20)35(31,32)22-12-8-7-11-21(22)25(30)33-3/h4-12,18,20H,13-17H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 39965209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).