1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate

C25H35BrClNO8 — CID 140905864

IUPAC1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H](c2cc(OCCCOC)c(Cl)cc2Br)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H35BrClNO8/c1-7-33-21(29)25(22(30)34-8-2)11-10-19(28(25)23(31)36-24(3,4)5)16-14-20(18(27)15-17(16)26)35-13-9-12-32-6/h14-15,19H,7-13H2,1-6H3/t19-/m1/s1
InChIKeyMFQHMPKYSMXIHW-LJQANCHMSA-N
MW592.91 g/mol
LogP5.45
Rot. Bonds10

About 1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate

1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate (PubChem CID 140905864) has the molecular formula C25H35BrClNO8 and a molecular weight of 592.91 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate
PubChem CID140905864
Molecular FormulaC25H35BrClNO8
Molecular Weight592.91 g/mol
Exact Mass591.12
IUPAC Name1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H](c2cc(OCCCOC)c(Cl)cc2Br)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H35BrClNO8/c1-7-33-21(29)25(22(30)34-8-2)11-10-19(28(25)23(31)36-24(3,4)5)16-14-20(18(27)15-17(16)26)35-13-9-12-32-6/h14-15,19H,7-13H2,1-6H3/t19-/m1/s1
InChIKeyMFQHMPKYSMXIHW-LJQANCHMSA-N
XLogP5.45
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate (CID 140905864) is 1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate is CCOC(=O)C1(C(=O)OCC)CC[C@H](c2cc(OCCCOC)c(Cl)cc2Br)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate?
The InChIKey is MFQHMPKYSMXIHW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H35BrClNO8/c1-7-33-21(29)25(22(30)34-8-2)11-10-19(28(25)23(31)36-24(3,4)5)16-14-20(18(27)15-17(16)26)35-13-9-12-32-6/h14-15,19H,7-13H2,1-6H3/t19-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate?
1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate has a molecular weight of 592.91 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,2-O'-diethyl (5R)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidine-1,2,2-tricarboxylate is sourced from PubChem (CID 140905864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).