2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid

C12H21NO4 — CID 83851124

IUPAC2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
SMILESCC1CC(CC(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8-5-9(6-10(14)15)7-13(8)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyXKBYUNHRBFIONS-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.11
Rot. Bonds2

About 2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid

2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid (PubChem CID 83851124) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
PubChem CID83851124
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
SMILESCC1CC(CC(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8-5-9(6-10(14)15)7-13(8)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyXKBYUNHRBFIONS-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid (CID 83851124) is 2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid is CC1CC(CC(=O)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is XKBYUNHRBFIONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8-5-9(6-10(14)15)7-13(8)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid?
2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 243.30 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 2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 83851124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).