benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate

C18H24N2O7S — CID 86686857

IUPACbenzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate
SMILESCOC(=O)CS(=O)(=O)N[C@]1(C=O)CCN(C(=O)OCc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C18H24N2O7S/c1-14-10-18(13-21,19-28(24,25)12-16(22)26-2)8-9-20(14)17(23)27-11-15-6-4-3-5-7-15/h3-7,13-14,19H,8-12H2,1-2H3/t14-,18+/m0/s1
InChIKeyJZGHGOFGBPLSTH-KBXCAEBGSA-N
MW412.46 g/mol
LogP0.84
Rot. Bonds7

About benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate

benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate (PubChem CID 86686857) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate
PubChem CID86686857
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Namebenzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate
SMILESCOC(=O)CS(=O)(=O)N[C@]1(C=O)CCN(C(=O)OCc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C18H24N2O7S/c1-14-10-18(13-21,19-28(24,25)12-16(22)26-2)8-9-20(14)17(23)27-11-15-6-4-3-5-7-15/h3-7,13-14,19H,8-12H2,1-2H3/t14-,18+/m0/s1
InChIKeyJZGHGOFGBPLSTH-KBXCAEBGSA-N
XLogP0.84
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
CID 58432875
benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
CID 99906294
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244
benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432868
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate (CID 86686857) is benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate is COC(=O)CS(=O)(=O)N[C@]1(C=O)CCN(C(=O)OCc2ccccc2)[C@@H](C)C1.
What is the InChIKey of benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate?
The InChIKey is JZGHGOFGBPLSTH-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-14-10-18(13-21,19-28(24,25)12-16(22)26-2)8-9-20(14)17(23)27-11-15-6-4-3-5-7-15/h3-7,13-14,19H,8-12H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate?
benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 86686857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).