3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

C12H21NO5 — CID 10015415

IUPAC3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)CC(=O)O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(17)13-6-4-5-8(13)9(14)7-10(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyAVIQHXVOLKJNBI-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.22
Rot. Bonds3

About 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 10015415) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
PubChem CID10015415
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)CC(=O)O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(17)13-6-4-5-8(13)9(14)7-10(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyAVIQHXVOLKJNBI-UHFFFAOYSA-N
XLogP1.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (CID 10015415) is 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is CC(C)(C)OC(=O)N1CCCC1C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is AVIQHXVOLKJNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(17)13-6-4-5-8(13)9(14)7-10(15)16/h8-9,14H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 10015415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).