(E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide

C11H22N4O — CID 134219753

IUPAC(E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide
SMILESCN[C@@H]1CNCC1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C11H22N4O/c1-12-9-7-13-8-10(9)14-11(16)5-4-6-15(2)3/h4-5,9-10,12-13H,6-8H2,1-3H3,(H,14,16)/b5-4+/t9-,10?/m1/s1
InChIKeyQDDQIHYAZCPUER-QVVGBKBVSA-N
MW226.32 g/mol
LogP-1.22
Rot. Bonds5

About (E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide (PubChem CID 134219753) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide
PubChem CID134219753
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name(E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide
SMILESCN[C@@H]1CNCC1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C11H22N4O/c1-12-9-7-13-8-10(9)14-11(16)5-4-6-15(2)3/h4-5,9-10,12-13H,6-8H2,1-3H3,(H,14,16)/b5-4+/t9-,10?/m1/s1
InChIKeyQDDQIHYAZCPUER-QVVGBKBVSA-N
XLogP-1.22
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide (CID 134219753) is (E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide is CN[C@@H]1CNCC1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide?
The InChIKey is QDDQIHYAZCPUER-QVVGBKBVSA-N. The full InChI is InChI=1S/C11H22N4O/c1-12-9-7-13-8-10(9)14-11(16)5-4-6-15(2)3/h4-5,9-10,12-13H,6-8H2,1-3H3,(H,14,16)/b5-4+/t9-,10?/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide has a molecular weight of 226.32 g/mol, XLogP of -1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide is sourced from PubChem (CID 134219753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).