benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate

C28H35NO7 — CID 164586218

IUPACbenzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@@H](OCCOC3CCCCO3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H35NO7/c1-32-27(30)23-12-10-22(11-13-23)25-19-24(33-17-18-35-26-9-5-6-16-34-26)14-15-29(25)28(31)36-20-21-7-3-2-4-8-21/h2-4,7-8,10-13,24-26H,5-6,9,14-20H2,1H3/t24-,25-,26?/m0/s1
InChIKeyHFHAWCNTISBCOO-NPGWBMRXSA-N
MW497.59 g/mol
LogP4.88
Rot. Bonds9

About benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate

benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate (PubChem CID 164586218) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
PubChem CID164586218
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Namebenzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@@H](OCCOC3CCCCO3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H35NO7/c1-32-27(30)23-12-10-22(11-13-23)25-19-24(33-17-18-35-26-9-5-6-16-34-26)14-15-29(25)28(31)36-20-21-7-3-2-4-8-21/h2-4,7-8,10-13,24-26H,5-6,9,14-20H2,1H3/t24-,25-,26?/m0/s1
InChIKeyHFHAWCNTISBCOO-NPGWBMRXSA-N
XLogP4.88
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl 4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 58495700
benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate
CID 167472428
benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate
CID 169049788
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 164586237
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
8-(oxan-2-yloxy)octyl benzoate
CID 11551737

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate (CID 164586218) is benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate is COC(=O)c1ccc([C@@H]2C[C@@H](OCCOC3CCCCO3)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate?
The InChIKey is HFHAWCNTISBCOO-NPGWBMRXSA-N. The full InChI is InChI=1S/C28H35NO7/c1-32-27(30)23-12-10-22(11-13-23)25-19-24(33-17-18-35-26-9-5-6-16-34-26)14-15-29(25)28(31)36-20-21-7-3-2-4-8-21/h2-4,7-8,10-13,24-26H,5-6,9,14-20H2,1H3/t24-,25-,26?/m0/s1.
What are the key properties of benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate?
benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 164586218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).