3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate

C18H22FNO6 — CID 134954677

IUPAC3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H](c2ccc(F)cc2)N[C@@H]1C(=O)OC
InChIInChI=1S/C18H22FNO6/c1-4-25-16(21)12-13(17(22)26-5-2)15(18(23)24-3)20-14(12)10-6-8-11(19)9-7-10/h6-9,12-15,20H,4-5H2,1-3H3/t12-,13+,14-,15-/m0/s1
InChIKeySBINNPNTRXZSQC-XGUBFFRZSA-N
MW367.37 g/mol
LogP1.37
Rot. Bonds6

About 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate

3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate (PubChem CID 134954677) has the molecular formula C18H22FNO6 and a molecular weight of 367.37 g/mol. Its IUPAC name is 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
PubChem CID134954677
Molecular FormulaC18H22FNO6
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H](c2ccc(F)cc2)N[C@@H]1C(=O)OC
InChIInChI=1S/C18H22FNO6/c1-4-25-16(21)12-13(17(22)26-5-2)15(18(23)24-3)20-14(12)10-6-8-11(19)9-7-10/h6-9,12-15,20H,4-5H2,1-3H3/t12-,13+,14-,15-/m0/s1
InChIKeySBINNPNTRXZSQC-XGUBFFRZSA-N
XLogP1.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate (CID 134954677) is 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H](c2ccc(F)cc2)N[C@@H]1C(=O)OC.
What is the InChIKey of 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate?
The InChIKey is SBINNPNTRXZSQC-XGUBFFRZSA-N. The full InChI is InChI=1S/C18H22FNO6/c1-4-25-16(21)12-13(17(22)26-5-2)15(18(23)24-3)20-14(12)10-6-8-11(19)9-7-10/h6-9,12-15,20H,4-5H2,1-3H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate?
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate has a molecular weight of 367.37 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 134954677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).