tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate

C28H27NO6 — CID 10648165

IUPACtribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@H](C(=O)OCc2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H27NO6/c30-26(33-18-21-10-4-1-5-11-21)24-16-17-29(28(32)35-20-23-14-8-3-9-15-23)25(24)27(31)34-19-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2/t24-,25+/m1/s1
InChIKeyBKTSGLWEKKWNPN-RPBOFIJWSA-N
MW473.53 g/mol
LogP4.50
Rot. Bonds8

About tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate

tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate (PubChem CID 10648165) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
PubChem CID10648165
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Nametribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@H](C(=O)OCc2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H27NO6/c30-26(33-18-21-10-4-1-5-11-21)24-16-17-29(28(32)35-20-23-14-8-3-9-15-23)25(24)27(31)34-19-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2/t24-,25+/m1/s1
InChIKeyBKTSGLWEKKWNPN-RPBOFIJWSA-N
XLogP4.50
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate
CID 66677249
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
(3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 54061204

Frequently Asked Questions

What is the IUPAC name of tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate?
The IUPAC name of tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate (CID 10648165) is tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate.
What is the SMILES notation for tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate?
The canonical SMILES for tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate is O=C(OCc1ccccc1)[C@@H]1[C@H](C(=O)OCc2ccccc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate?
The InChIKey is BKTSGLWEKKWNPN-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H27NO6/c30-26(33-18-21-10-4-1-5-11-21)24-16-17-29(28(32)35-20-23-14-8-3-9-15-23)25(24)27(31)34-19-22-12-6-2-7-13-22/h1-15,24-25H,16-20H2/t24-,25+/m1/s1.
What are the key properties of tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate?
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate has a molecular weight of 473.53 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate is sourced from PubChem (CID 10648165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).