(3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C13H21NO4 — CID 58748277

IUPAC(3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-9(8-4-5-8)10(7-14)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyXTVNSJSQUVHEML-ZJUUUORDSA-N
MW255.31 g/mol
LogP1.96
Rot. Bonds2

About (3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 58748277) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID58748277
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-9(8-4-5-8)10(7-14)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyXTVNSJSQUVHEML-ZJUUUORDSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 58748277) is (3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XTVNSJSQUVHEML-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-9(8-4-5-8)10(7-14)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58748277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).