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

C13H21NO4 — CID 104704158

IUPAC3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C2CC2)C1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-7-6-13(8-14,10(15)16)9-4-5-9/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyRHBCFKJGYYUWED-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.11
Rot. Bonds2

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

3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 104704158) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID104704158
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C2CC2)C1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-7-6-13(8-14,10(15)16)9-4-5-9/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyRHBCFKJGYYUWED-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 104704158) is 3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(C2CC2)C1.
What is the InChIKey of 3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RHBCFKJGYYUWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-7-6-13(8-14,10(15)16)9-4-5-9/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104704158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).