1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate

C27H33NO8 — CID 10907216

IUPAC1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H33NO8/c1-27(2,3)36-26(31)28-20(24(29)32-4)22(34-16-18-12-8-6-9-13-18)23(21(28)25(30)33-5)35-17-19-14-10-7-11-15-19/h6-15,20-23H,16-17H2,1-5H3/t20-,21-,22-,23-/m1/s1
InChIKeyFITWKNRGBIMULP-SSGKUCQKSA-N
MW499.56 g/mol
LogP3.49
Rot. Bonds8

About 1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate

1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate (PubChem CID 10907216) has the molecular formula C27H33NO8 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
PubChem CID10907216
Molecular FormulaC27H33NO8
Molecular Weight499.56 g/mol
Exact Mass499.22
IUPAC Name1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H33NO8/c1-27(2,3)36-26(31)28-20(24(29)32-4)22(34-16-18-12-8-6-9-13-18)23(21(28)25(30)33-5)35-17-19-14-10-7-11-15-19/h6-15,20-23H,16-17H2,1-5H3/t20-,21-,22-,23-/m1/s1
InChIKeyFITWKNRGBIMULP-SSGKUCQKSA-N
XLogP3.49
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899
tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 102533093
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate
CID 58240596
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate (CID 10907216) is 1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate is COC(=O)[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate?
The InChIKey is FITWKNRGBIMULP-SSGKUCQKSA-N. The full InChI is InChI=1S/C27H33NO8/c1-27(2,3)36-26(31)28-20(24(29)32-4)22(34-16-18-12-8-6-9-13-18)23(21(28)25(30)33-5)35-17-19-14-10-7-11-15-19/h6-15,20-23H,16-17H2,1-5H3/t20-,21-,22-,23-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate?
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate has a molecular weight of 499.56 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate is sourced from PubChem (CID 10907216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).