2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid

C12H19NO4 — CID 23091778

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-8(10(14)15)9-6-5-7-13(9)11(16)17-12(2,3)4/h9H,1,5-7H2,2-4H3,(H,14,15)
InChIKeyOIMISIVVDHZXDD-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.03
Rot. Bonds2

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 23091778) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID23091778
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-8(10(14)15)9-6-5-7-13(9)11(16)17-12(2,3)4/h9H,1,5-7H2,2-4H3,(H,14,15)
InChIKeyOIMISIVVDHZXDD-UHFFFAOYSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid (CID 23091778) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid is C=C(C(=O)O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is OIMISIVVDHZXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(10(14)15)9-6-5-7-13(9)11(16)17-12(2,3)4/h9H,1,5-7H2,2-4H3,(H,14,15).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 23091778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).