4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid

C9H13NO4 — CID 76658036

IUPAC4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid
SMILESC=C(C)C(=O)OC1CNC(C(=O)O)C1
InChIInChI=1S/C9H13NO4/c1-5(2)9(13)14-6-3-7(8(11)12)10-4-6/h6-7,10H,1,3-4H2,2H3,(H,11,12)
InChIKeyIOXCOUDRCFEERB-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.08
Rot. Bonds3

About 4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid

4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid (PubChem CID 76658036) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid
PubChem CID76658036
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid
SMILESC=C(C)C(=O)OC1CNC(C(=O)O)C1
InChIInChI=1S/C9H13NO4/c1-5(2)9(13)14-6-3-7(8(11)12)10-4-6/h6-7,10H,1,3-4H2,2H3,(H,11,12)
InChIKeyIOXCOUDRCFEERB-UHFFFAOYSA-N
XLogP-0.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxypyrrolidine-2-carboxylic acid;hydrochloride
CID 77213691
(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid
CID 102380312
(2S,4S)-4-propoxypyrrolidine-2-carboxylic acid
CID 45116070
8-azabicyclo[3.2.1]octan-3-yl 2-methylprop-2-enoate
CID 164845118
(2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 132567550
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
(2S,4R)-4-(3-amino-4-methoxy-4-oxobutanoyl)oxypyrrolidine-2-carboxylic acid;hydroxysilane
CID 174436871
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
[5-(2-chloroacetyl)pyrrolidin-3-yl] acetate
CID 87095572
4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 163270771

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid (CID 76658036) is 4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid is C=C(C)C(=O)OC1CNC(C(=O)O)C1.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid?
The InChIKey is IOXCOUDRCFEERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5(2)9(13)14-6-3-7(8(11)12)10-4-6/h6-7,10H,1,3-4H2,2H3,(H,11,12).
What are the key properties of 4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid?
4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 76658036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).