tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate

C23H35NO6 — CID 170266741

IUPACtert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate
SMILESCOCCOc1cccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2COC(C)=O)c1
InChIInChI=1S/C23H35NO6/c1-16-21(15-29-17(2)25)20(10-11-24(16)22(26)30-23(3,4)5)18-8-7-9-19(14-18)28-13-12-27-6/h7-9,14,16,20-21H,10-13,15H2,1-6H3/t16-,20+,21-/m1/s1
InChIKeyHCDSVHAPUKXFDK-TYCQWZJGSA-N
MW421.53 g/mol
LogP4.00
Rot. Bonds7

About tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate

tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate (PubChem CID 170266741) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate
PubChem CID170266741
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Nametert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate
SMILESCOCCOc1cccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2COC(C)=O)c1
InChIInChI=1S/C23H35NO6/c1-16-21(15-29-17(2)25)20(10-11-24(16)22(26)30-23(3,4)5)18-8-7-9-19(14-18)28-13-12-27-6/h7-9,14,16,20-21H,10-13,15H2,1-6H3/t16-,20+,21-/m1/s1
InChIKeyHCDSVHAPUKXFDK-TYCQWZJGSA-N
XLogP4.00
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate
CID 126676944
tert-butyl 5-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677407
tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate
CID 130264319
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 175987681
tert-butyl 4-amino-2-(3-methylphenyl)piperidine-1-carboxylate
CID 84814848
tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate
CID 11381259
tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 131873358
tert-butyl (3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine-1-carboxylate
CID 70239687

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate (CID 170266741) is tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate is COCCOc1cccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2COC(C)=O)c1.
What is the InChIKey of tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is HCDSVHAPUKXFDK-TYCQWZJGSA-N. The full InChI is InChI=1S/C23H35NO6/c1-16-21(15-29-17(2)25)20(10-11-24(16)22(26)30-23(3,4)5)18-8-7-9-19(14-18)28-13-12-27-6/h7-9,14,16,20-21H,10-13,15H2,1-6H3/t16-,20+,21-/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 421.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 170266741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).