tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride

C13H26ClNO3 — CID 56777182

IUPACtert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1.Cl
InChIInChI=1S/C13H25NO3.ClH/c1-12(2,3)16-9-7-10(14-8-9)11(15)17-13(4,5)6;/h9-10,14H,7-8H2,1-6H3;1H/t9-,10+;/m1./s1
InChIKeySSNWMVRXDJPQAN-UXQCFNEQSA-N
MW279.81 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride

tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 56777182) has the molecular formula C13H26ClNO3 and a molecular weight of 279.81 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride
PubChem CID56777182
Molecular FormulaC13H26ClNO3
Molecular Weight279.81 g/mol
Exact Mass279.16
IUPAC Nametert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1.Cl
InChIInChI=1S/C13H25NO3.ClH/c1-12(2,3)16-9-7-10(14-8-9)11(15)17-13(4,5)6;/h9-10,14H,7-8H2,1-6H3;1H/t9-,10+;/m1./s1
InChIKeySSNWMVRXDJPQAN-UXQCFNEQSA-N
XLogP2.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride (CID 56777182) is tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1.Cl.
What is the InChIKey of tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is SSNWMVRXDJPQAN-UXQCFNEQSA-N. The full InChI is InChI=1S/C13H25NO3.ClH/c1-12(2,3)16-9-7-10(14-8-9)11(15)17-13(4,5)6;/h9-10,14H,7-8H2,1-6H3;1H/t9-,10+;/m1./s1.
What are the key properties of tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride?
tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 56777182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).