4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate

C19H25NO6 — CID 174582044

IUPAC4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC=O)(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H25NO6/c1-18(2,3)26-17(23)20-11-9-19(10-12-20,25-14-21)16(22)24-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyAULTZLUPSKTXMU-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.67
Rot. Bonds5

About 4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate (PubChem CID 174582044) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
PubChem CID174582044
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC=O)(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H25NO6/c1-18(2,3)26-17(23)20-11-9-19(10-12-20,25-14-21)16(22)24-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyAULTZLUPSKTXMU-UHFFFAOYSA-N
XLogP2.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate
CID 172635141

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate (CID 174582044) is 4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(OC=O)(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate?
The InChIKey is AULTZLUPSKTXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-18(2,3)26-17(23)20-11-9-19(10-12-20,25-14-21)16(22)24-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate is sourced from PubChem (CID 174582044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).