[2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate

C25H30O6S — CID 67807673

IUPAC[2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate
SMILESCC(C)(COC(=O)C1CC1)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30O6S/c1-25(2,18-31-23(26)21-13-14-21)32(28,29)17-22(15-19-9-5-3-6-10-19)24(27)30-16-20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3
InChIKeyVJWDUNGPPZESRU-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.74
Rot. Bonds11

About [2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate

[2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate (PubChem CID 67807673) has the molecular formula C25H30O6S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate
PubChem CID67807673
Molecular FormulaC25H30O6S
Molecular Weight458.58 g/mol
Exact Mass458.18
IUPAC Name[2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate
SMILESCC(C)(COC(=O)C1CC1)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30O6S/c1-25(2,18-31-23(26)21-13-14-21)32(28,29)17-22(15-19-9-5-3-6-10-19)24(27)30-16-20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3
InChIKeyVJWDUNGPPZESRU-UHFFFAOYSA-N
XLogP3.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
CID 129362859
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate
CID 15018116
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (2R)-2-benzyl-5-tert-butylsulfanyl-4-oxopentanoate
CID 15018115
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
diethyl (2S)-2-benzylbutanedioate
CID 24748926
(2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid
CID 67807936
benzyl 2-benzyl-5-phenylmethoxyhexanoate
CID 176961761
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate?
The IUPAC name of [2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate (CID 67807673) is [2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate?
The canonical SMILES for [2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate is CC(C)(COC(=O)C1CC1)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate?
The InChIKey is VJWDUNGPPZESRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6S/c1-25(2,18-31-23(26)21-13-14-21)32(28,29)17-22(15-19-9-5-3-6-10-19)24(27)30-16-20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3.
What are the key properties of [2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate?
[2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate is sourced from PubChem (CID 67807673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).