1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate

C16H27NO5 — CID 118109203

IUPAC1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CC2(CO)CC2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-14(2,3)22-13(20)17-9-5-6-16(17,12(19)21-4)10-15(11-18)7-8-15/h18H,5-11H2,1-4H3
InChIKeyODLJDYZLUOSPII-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.09
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 118109203) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID118109203
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CC2(CO)CC2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-14(2,3)22-13(20)17-9-5-6-16(17,12(19)21-4)10-15(11-18)7-8-15/h18H,5-11H2,1-4H3
InChIKeyODLJDYZLUOSPII-UHFFFAOYSA-N
XLogP2.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate (CID 118109203) is 1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)C1(CC2(CO)CC2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is ODLJDYZLUOSPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-14(2,3)22-13(20)17-9-5-6-16(17,12(19)21-4)10-15(11-18)7-8-15/h18H,5-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118109203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).