ditert-butyl pyrrolidin-3-yl phosphate

C12H26NO4P — CID 145418553

IUPACditert-butyl pyrrolidin-3-yl phosphate
SMILESCC(C)(C)OP(=O)(OC1CCNC1)OC(C)(C)C
InChIInChI=1S/C12H26NO4P/c1-11(2,3)16-18(14,17-12(4,5)6)15-10-7-8-13-9-10/h10,13H,7-9H2,1-6H3
InChIKeyBSDDJUDCLJXURU-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.10
Rot. Bonds4

About ditert-butyl pyrrolidin-3-yl phosphate

ditert-butyl pyrrolidin-3-yl phosphate (PubChem CID 145418553) has the molecular formula C12H26NO4P and a molecular weight of 279.32 g/mol. Its IUPAC name is ditert-butyl pyrrolidin-3-yl phosphate.

Molecular Properties

Compound Nameditert-butyl pyrrolidin-3-yl phosphate
PubChem CID145418553
Molecular FormulaC12H26NO4P
Molecular Weight279.32 g/mol
Exact Mass279.16
IUPAC Nameditert-butyl pyrrolidin-3-yl phosphate
SMILESCC(C)(C)OP(=O)(OC1CCNC1)OC(C)(C)C
InChIInChI=1S/C12H26NO4P/c1-11(2,3)16-18(14,17-12(4,5)6)15-10-7-8-13-9-10/h10,13H,7-9H2,1-6H3
InChIKeyBSDDJUDCLJXURU-UHFFFAOYSA-N
XLogP3.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl pyrrolidin-3-yl phosphate?
The IUPAC name of ditert-butyl pyrrolidin-3-yl phosphate (CID 145418553) is ditert-butyl pyrrolidin-3-yl phosphate.
What is the SMILES notation for ditert-butyl pyrrolidin-3-yl phosphate?
The canonical SMILES for ditert-butyl pyrrolidin-3-yl phosphate is CC(C)(C)OP(=O)(OC1CCNC1)OC(C)(C)C.
What is the InChIKey of ditert-butyl pyrrolidin-3-yl phosphate?
The InChIKey is BSDDJUDCLJXURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO4P/c1-11(2,3)16-18(14,17-12(4,5)6)15-10-7-8-13-9-10/h10,13H,7-9H2,1-6H3.
What are the key properties of ditert-butyl pyrrolidin-3-yl phosphate?
ditert-butyl pyrrolidin-3-yl phosphate has a molecular weight of 279.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl pyrrolidin-3-yl phosphate is sourced from PubChem (CID 145418553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).