4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate

C22H31NO6 — CID 59066098

IUPAC4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO6/c1-21(2,3)28-19(25)17-13-23(20(26)29-22(4,5)6)12-16(17)18(24)27-14-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m0/s1
InChIKeyRIXHTRYQKSQMRG-IRXDYDNUSA-N
MW405.49 g/mol
LogP3.55
Rot. Bonds4

About 4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate

4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate (PubChem CID 59066098) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
PubChem CID59066098
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO6/c1-21(2,3)28-19(25)17-13-23(20(26)29-22(4,5)6)12-16(17)18(24)27-14-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m0/s1
InChIKeyRIXHTRYQKSQMRG-IRXDYDNUSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate
CID 150984275
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
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
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate?
The IUPAC name of 4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate (CID 59066098) is 4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate?
The canonical SMILES for 4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate is CC(C)(C)OC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate?
The InChIKey is RIXHTRYQKSQMRG-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H31NO6/c1-21(2,3)28-19(25)17-13-23(20(26)29-22(4,5)6)12-16(17)18(24)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 4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate?
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.55, 4 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,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate is sourced from PubChem (CID 59066098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).