1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate

C22H31NO6 — CID 172621004

IUPAC1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H31NO6/c1-21(2,3)28-18(24)16-12-17(19(25)29-22(4,5)6)23(13-16)20(26)27-14-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m0/s1
InChIKeyWJQZPNMDGBCDOJ-IRXDYDNUSA-N
MW405.49 g/mol
LogP3.70
Rot. Bonds4

About 1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate

1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate (PubChem CID 172621004) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
PubChem CID172621004
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H31NO6/c1-21(2,3)28-18(24)16-12-17(19(25)29-22(4,5)6)23(13-16)20(26)27-14-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m0/s1
InChIKeyWJQZPNMDGBCDOJ-IRXDYDNUSA-N
XLogP3.70
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.70
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

1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
1-O-benzyl 2-O-tert-butyl (2R,4S)-4-(trifluoromethylsulfonyloxy)pyrrolidine-1,2-dicarboxylate
CID 10456570
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
CID 162488319
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 20723877
(2R,4S)-1-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175363741
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate (CID 172621004) is 1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate?
The InChIKey is WJQZPNMDGBCDOJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H31NO6/c1-21(2,3)28-18(24)16-12-17(19(25)29-22(4,5)6)23(13-16)20(26)27-14-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of 1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate?
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 172621004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).