4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid

C12H17NO5 — CID 156834948

IUPAC4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid
SMILESC=CCOC(=O)[C@H]1CCCN1C(=O)CCC(=O)O
InChIInChI=1S/C12H17NO5/c1-2-8-18-12(17)9-4-3-7-13(9)10(14)5-6-11(15)16/h2,9H,1,3-8H2,(H,15,16)/t9-/m1/s1
InChIKeyLEPAOKVBQOSXSE-SECBINFHSA-N
MW255.27 g/mol
LogP0.57
Rot. Bonds6

About 4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid

4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid (PubChem CID 156834948) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid
PubChem CID156834948
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid
SMILESC=CCOC(=O)[C@H]1CCCN1C(=O)CCC(=O)O
InChIInChI=1S/C12H17NO5/c1-2-8-18-12(17)9-4-3-7-13(9)10(14)5-6-11(15)16/h2,9H,1,3-8H2,(H,15,16)/t9-/m1/s1
InChIKeyLEPAOKVBQOSXSE-SECBINFHSA-N
XLogP0.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate
CID 90084445
4-(2-carbamoylpiperidin-1-yl)-4-oxobutanoic acid
CID 43222532
2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 10956492
(2R)-1-pent-4-enoylpyrrolidine-2-carboxylic acid
CID 58070890
4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid
CID 102402490
prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 89096760
5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxopentanoic acid
CID 11390539
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
CID 62591032

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid (CID 156834948) is 4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid is C=CCOC(=O)[C@H]1CCCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid?
The InChIKey is LEPAOKVBQOSXSE-SECBINFHSA-N. The full InChI is InChI=1S/C12H17NO5/c1-2-8-18-12(17)9-4-3-7-13(9)10(14)5-6-11(15)16/h2,9H,1,3-8H2,(H,15,16)/t9-/m1/s1.
What are the key properties of 4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid?
4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 156834948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).