4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate

C23H35NO4 — CID 57101562

IUPAC4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate
SMILESCCCCC(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C23H35NO4/c1-5-6-14-19(21(25)28-23(2,3)4)20(24-15-10-11-16-24)22(26)27-17-18-12-8-7-9-13-18/h7-9,12-13,19-20H,5-6,10-11,14-17H2,1-4H3
InChIKeyVMVZGHXCKCDTEG-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.34
Rot. Bonds9

About 4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate

4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate (PubChem CID 57101562) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate
PubChem CID57101562
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate
SMILESCCCCC(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C23H35NO4/c1-5-6-14-19(21(25)28-23(2,3)4)20(24-15-10-11-16-24)22(26)27-17-18-12-8-7-9-13-18/h7-9,12-13,19-20H,5-6,10-11,14-17H2,1-4H3
InChIKeyVMVZGHXCKCDTEG-UHFFFAOYSA-N
XLogP4.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate (CID 57101562) is 4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate is CCCCC(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)N1CCCC1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate?
The InChIKey is VMVZGHXCKCDTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c1-5-6-14-19(21(25)28-23(2,3)4)20(24-15-10-11-16-24)22(26)27-17-18-12-8-7-9-13-18/h7-9,12-13,19-20H,5-6,10-11,14-17H2,1-4H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate?
4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate has a molecular weight of 389.54 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate is sourced from PubChem (CID 57101562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).