1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate

C27H31NO6 — CID 70340717

IUPAC1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate
SMILESC=C1C[C@H](C(=O)OCCCC)[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C27H31NO6/c1-3-4-15-32-25(29)23-16-20(2)17-28(27(31)34-19-22-13-9-6-10-14-22)24(23)26(30)33-18-21-11-7-5-8-12-21/h5-14,23-24H,2-4,15-19H2,1H3/t23-,24-/m0/s1
InChIKeyKUYYXJPJLZSWJL-ZEQRLZLVSA-N
MW465.55 g/mol
LogP4.66
Rot. Bonds9

About 1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate

1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate (PubChem CID 70340717) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate
PubChem CID70340717
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate
SMILESC=C1C[C@H](C(=O)OCCCC)[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C27H31NO6/c1-3-4-15-32-25(29)23-16-20(2)17-28(27(31)34-19-22-13-9-6-10-14-22)24(23)26(30)33-18-21-11-7-5-8-12-21/h5-14,23-24H,2-4,15-19H2,1H3/t23-,24-/m0/s1
InChIKeyKUYYXJPJLZSWJL-ZEQRLZLVSA-N
XLogP4.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 67113186
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
(2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid
CID 67006746
1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(4-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10743834
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate
CID 177120737
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
butyl (2R)-2-phenylmethoxypyrrolidine-1-carboxylate
CID 150470163
benzyl acetate;butyl acetate
CID 158391193
1-O-benzyl 2-O-ethyl (2S,3S,4R)-4-(3-butoxybenzoyl)-3-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 10720040

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate?
The IUPAC name of 1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate (CID 70340717) is 1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate is C=C1C[C@H](C(=O)OCCCC)[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate?
The InChIKey is KUYYXJPJLZSWJL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H31NO6/c1-3-4-15-32-25(29)23-16-20(2)17-28(27(31)34-19-22-13-9-6-10-14-22)24(23)26(30)33-18-21-11-7-5-8-12-21/h5-14,23-24H,2-4,15-19H2,1H3/t23-,24-/m0/s1.
What are the key properties of 1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate?
1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate has a molecular weight of 465.55 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate is sourced from PubChem (CID 70340717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).