(2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid

C9H14N2O3 — CID 69407633

IUPAC(2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid
SMILESNC(=O)C=CCN1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H14N2O3/c10-8(12)4-2-6-11-5-1-3-7(11)9(13)14/h2,4,7H,1,3,5-6H2,(H2,10,12)(H,13,14)/t7-/m0/s1
InChIKeyGURGEHDMVYCRDH-ZETCQYMHSA-N
MW198.22 g/mol
LogP-0.42
Rot. Bonds4

About (2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid (PubChem CID 69407633) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid
PubChem CID69407633
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid
SMILESNC(=O)C=CCN1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H14N2O3/c10-8(12)4-2-6-11-5-1-3-7(11)9(13)14/h2,4,7H,1,3,5-6H2,(H2,10,12)(H,13,14)/t7-/m0/s1
InChIKeyGURGEHDMVYCRDH-ZETCQYMHSA-N
XLogP-0.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(E)-4-methylpent-2-enyl]pyrrolidine-2-carboxylic acid
CID 155262305
1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid
CID 77047205
(2S)-1-(2-amino-2-oxoethyl)pyrrolidine-2-carboxylic acid
CID 57122490
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
1-(2-cyclobutylideneethyl)pyrrolidine-2-carboxylic acid
CID 69356985
1-(2-aminoethyl)pyrrolidine-2-carboxylic acid
CID 63653380
1-(3-methylbut-2-enyl)piperidine-2-carboxylic acid
CID 43441382
1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122036670
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
1-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 62051378
(2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylic acid
CID 51440975

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid (CID 69407633) is (2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid is NC(=O)C=CCN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GURGEHDMVYCRDH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O3/c10-8(12)4-2-6-11-5-1-3-7(11)9(13)14/h2,4,7H,1,3,5-6H2,(H2,10,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-amino-4-oxobut-2-enyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69407633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).