(E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid

C8H12N2O3 — CID 70330465

IUPAC(E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESN[C@H]1CCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C8H12N2O3/c9-6-3-4-10(5-6)7(11)1-2-8(12)13/h1-2,6H,3-5,9H2,(H,12,13)/b2-1+/t6-/m0/s1
InChIKeyXLQSDIJRHZDAIB-IPWVHJGXSA-N
MW184.19 g/mol
LogP-0.81
Rot. Bonds2

About (E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 70330465) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID70330465
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESN[C@H]1CCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C8H12N2O3/c9-6-3-4-10(5-6)7(11)1-2-8(12)13/h1-2,6H,3-5,9H2,(H,12,13)/b2-1+/t6-/m0/s1
InChIKeyXLQSDIJRHZDAIB-IPWVHJGXSA-N
XLogP-0.81
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.81
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

1-(3-Aminopyrrolidin-1-yl)prop-2-en-1-one, trifluoroacetic acid
CID 177798548
4-[2-(3-Carboxyprop-2-enoylamino)propylamino]-4-oxobut-2-enoic acid
CID 53706237
(E)-but-2-enedioic acid;pyrrolidin-3-amine
CID 69526330
But-2-enedioic acid;pyrrolidin-3-amine
CID 69526334
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 88730401
(Z)-4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethylamino]but-2-enoic acid
CID 130245272
4-Oxo-4-(3-pyrrolidin-1-ylazetidin-1-yl)but-2-enoic acid
CID 149742593
(Z)-4-[2-aminoethyl(propyl)amino]-4-oxobut-2-enoic acid
CID 150900644
[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamic acid
CID 155344249
(3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid
CID 155344330
(3R)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid
CID 155344357
4-Oxo-4-[2-(2-oxopyrrolidin-1-yl)ethylamino]but-2-enoic acid
CID 157760949

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid (CID 70330465) is (E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid is N[C@H]1CCN(C(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is XLQSDIJRHZDAIB-IPWVHJGXSA-N. The full InChI is InChI=1S/C8H12N2O3/c9-6-3-4-10(5-6)7(11)1-2-8(12)13/h1-2,6H,3-5,9H2,(H,12,13)/b2-1+/t6-/m0/s1.
What are the key properties of (E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 184.19 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3S)-3-aminopyrrolidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70330465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).