trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate

C16H18ClNO6 — CID 11631763

IUPACtrimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)N[C@@H]1C(=O)OC
InChIInChI=1S/C16H18ClNO6/c1-22-14(19)10-11(15(20)23-2)13(16(21)24-3)18-12(10)8-4-6-9(17)7-5-8/h4-7,10-13,18H,1-3H3/t10-,11+,12-,13-/m0/s1
InChIKeyNENBBOPDCJHIGZ-RNJOBUHISA-N
MW355.77 g/mol
LogP1.10
Rot. Bonds4

About trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate

trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate (PubChem CID 11631763) has the molecular formula C16H18ClNO6 and a molecular weight of 355.77 g/mol. Its IUPAC name is trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
PubChem CID11631763
Molecular FormulaC16H18ClNO6
Molecular Weight355.77 g/mol
Exact Mass355.08
IUPAC Nametrimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)N[C@@H]1C(=O)OC
InChIInChI=1S/C16H18ClNO6/c1-22-14(19)10-11(15(20)23-2)13(16(21)24-3)18-12(10)8-4-6-9(17)7-5-8/h4-7,10-13,18H,1-3H3/t10-,11+,12-,13-/m0/s1
InChIKeyNENBBOPDCJHIGZ-RNJOBUHISA-N
XLogP1.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 51.10
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 trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate (CID 11631763) is trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)N[C@@H]1C(=O)OC.
What is the InChIKey of trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate?
The InChIKey is NENBBOPDCJHIGZ-RNJOBUHISA-N. The full InChI is InChI=1S/C16H18ClNO6/c1-22-14(19)10-11(15(20)23-2)13(16(21)24-3)18-12(10)8-4-6-9(17)7-5-8/h4-7,10-13,18H,1-3H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate?
trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate has a molecular weight of 355.77 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3R,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 11631763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).