tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate

C12H22N2O5 — CID 57108270

IUPACtert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)CNC1CN(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(17)14-6-8(9(15)7-14)13-5-10(16)18-4/h8-9,13,15H,5-7H2,1-4H3
InChIKeyVCYSRRMYFUARCX-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.27
Rot. Bonds3

About tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate (PubChem CID 57108270) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate
PubChem CID57108270
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Nametert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)CNC1CN(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(17)14-6-8(9(15)7-14)13-5-10(16)18-4/h8-9,13,15H,5-7H2,1-4H3
InChIKeyVCYSRRMYFUARCX-UHFFFAOYSA-N
XLogP-0.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate (CID 57108270) is tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate is COC(=O)CNC1CN(C(=O)OC(C)(C)C)CC1O.
What is the InChIKey of tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is VCYSRRMYFUARCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)19-11(17)14-6-8(9(15)7-14)13-5-10(16)18-4/h8-9,13,15H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[(2-methoxy-2-oxoethyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57108270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).