(E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide

C13H25N3O — CID 139477713

IUPAC(E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide
SMILESC/C=C/C(=O)N[C@@H]1CNC[C@H]1NC(C)CCC
InChIInChI=1S/C13H25N3O/c1-4-6-10(3)15-11-8-14-9-12(11)16-13(17)7-5-2/h5,7,10-12,14-15H,4,6,8-9H2,1-3H3,(H,16,17)/b7-5+/t10?,11-,12-/m1/s1
InChIKeyYJYYPJKUQOALLU-KCFNYYQPSA-N
MW239.36 g/mol
LogP0.80
Rot. Bonds6

About (E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide

(E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide (PubChem CID 139477713) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is (E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide
PubChem CID139477713
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name(E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide
SMILESC/C=C/C(=O)N[C@@H]1CNC[C@H]1NC(C)CCC
InChIInChI=1S/C13H25N3O/c1-4-6-10(3)15-11-8-14-9-12(11)16-13(17)7-5-2/h5,7,10-12,14-15H,4,6,8-9H2,1-3H3,(H,16,17)/b7-5+/t10?,11-,12-/m1/s1
InChIKeyYJYYPJKUQOALLU-KCFNYYQPSA-N
XLogP0.80
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide?
The IUPAC name of (E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide (CID 139477713) is (E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide?
The canonical SMILES for (E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide is C/C=C/C(=O)N[C@@H]1CNC[C@H]1NC(C)CCC.
What is the InChIKey of (E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide?
The InChIKey is YJYYPJKUQOALLU-KCFNYYQPSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-6-10(3)15-11-8-14-9-12(11)16-13(17)7-5-2/h5,7,10-12,14-15H,4,6,8-9H2,1-3H3,(H,16,17)/b7-5+/t10?,11-,12-/m1/s1.
What are the key properties of (E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide?
(E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide has a molecular weight of 239.36 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide is sourced from PubChem (CID 139477713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).