ditert-butyl 2-pyrrolidin-1-ylbutanedioate

C16H29NO4 — CID 11022938

IUPACditert-butyl 2-pyrrolidin-1-ylbutanedioate
SMILESCC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C16H29NO4/c1-15(2,3)20-13(18)11-12(17-9-7-8-10-17)14(19)21-16(4,5)6/h12H,7-11H2,1-6H3
InChIKeyYKMTVBKUAFMTQS-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.52
Rot. Bonds4

About ditert-butyl 2-pyrrolidin-1-ylbutanedioate

ditert-butyl 2-pyrrolidin-1-ylbutanedioate (PubChem CID 11022938) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ditert-butyl 2-pyrrolidin-1-ylbutanedioate.

Molecular Properties

Compound Nameditert-butyl 2-pyrrolidin-1-ylbutanedioate
PubChem CID11022938
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameditert-butyl 2-pyrrolidin-1-ylbutanedioate
SMILESCC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C16H29NO4/c1-15(2,3)20-13(18)11-12(17-9-7-8-10-17)14(19)21-16(4,5)6/h12H,7-11H2,1-6H3
InChIKeyYKMTVBKUAFMTQS-UHFFFAOYSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-pyrrolidin-1-ylbutanedioate?
The IUPAC name of ditert-butyl 2-pyrrolidin-1-ylbutanedioate (CID 11022938) is ditert-butyl 2-pyrrolidin-1-ylbutanedioate.
What is the SMILES notation for ditert-butyl 2-pyrrolidin-1-ylbutanedioate?
The canonical SMILES for ditert-butyl 2-pyrrolidin-1-ylbutanedioate is CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)N1CCCC1.
What is the InChIKey of ditert-butyl 2-pyrrolidin-1-ylbutanedioate?
The InChIKey is YKMTVBKUAFMTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-15(2,3)20-13(18)11-12(17-9-7-8-10-17)14(19)21-16(4,5)6/h12H,7-11H2,1-6H3.
What are the key properties of ditert-butyl 2-pyrrolidin-1-ylbutanedioate?
ditert-butyl 2-pyrrolidin-1-ylbutanedioate has a molecular weight of 299.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-pyrrolidin-1-ylbutanedioate is sourced from PubChem (CID 11022938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).