tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate

C13H22N2O4 — CID 24782027

IUPACtert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C(=O)NC2CC2)C1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)15-6-9(10(16)7-15)11(17)14-8-4-5-8/h8-10,16H,4-7H2,1-3H3,(H,14,17)/t9-,10-/m1/s1
InChIKeyZMIKAPVBUAUQLJ-NXEZZACHSA-N
MW270.33 g/mol
LogP0.49
Rot. Bonds2

About tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 24782027) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID24782027
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C(=O)NC2CC2)C1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)15-6-9(10(16)7-15)11(17)14-8-4-5-8/h8-10,16H,4-7H2,1-3H3,(H,14,17)/t9-,10-/m1/s1
InChIKeyZMIKAPVBUAUQLJ-NXEZZACHSA-N
XLogP0.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate (CID 24782027) is tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C(=O)NC2CC2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is ZMIKAPVBUAUQLJ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)19-12(18)15-6-9(10(16)7-15)11(17)14-8-4-5-8/h8-10,16H,4-7H2,1-3H3,(H,14,17)/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(cyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 24782027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).