1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate

C21H35NO8 — CID 72736988

IUPAC1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H35NO8/c1-19(2,3)29-17(24)13-10-12(16(23)26-9)15(14-11-27-21(7,8)28-14)22(13)18(25)30-20(4,5)6/h12-15H,10-11H2,1-9H3/t12-,13-,14+,15+/m0/s1
InChIKeyQMRPGMPRRLWQIJ-BYNSBNAKSA-N
MW429.51 g/mol
LogP2.65
Rot. Bonds3

About 1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate

1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate (PubChem CID 72736988) has the molecular formula C21H35NO8 and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate
PubChem CID72736988
Molecular FormulaC21H35NO8
Molecular Weight429.51 g/mol
Exact Mass429.24
IUPAC Name1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H35NO8/c1-19(2,3)29-17(24)13-10-12(16(23)26-9)15(14-11-27-21(7,8)28-14)22(13)18(25)30-20(4,5)6/h12-15H,10-11H2,1-9H3/t12-,13-,14+,15+/m0/s1
InChIKeyQMRPGMPRRLWQIJ-BYNSBNAKSA-N
XLogP2.65
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate (CID 72736988) is 1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate?
The InChIKey is QMRPGMPRRLWQIJ-BYNSBNAKSA-N. The full InChI is InChI=1S/C21H35NO8/c1-19(2,3)29-17(24)13-10-12(16(23)26-9)15(14-11-27-21(7,8)28-14)22(13)18(25)30-20(4,5)6/h12-15H,10-11H2,1-9H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of 1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate?
1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate has a molecular weight of 429.51 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-ditert-butyl 4-O-methyl (2S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 72736988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).