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

C13H26N4O — CID 139477673

IUPAC(E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide
SMILESCC(C)N[C@@H]1CNC[C@H]1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C13H26N4O/c1-10(2)15-11-8-14-9-12(11)16-13(18)6-5-7-17(3)4/h5-6,10-12,14-15H,7-9H2,1-4H3,(H,16,18)/b6-5+/t11-,12-/m1/s1
InChIKeyUWYYBFKDAVEGPT-IEVRTODYSA-N
MW254.38 g/mol
LogP-0.44
Rot. Bonds6

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

(E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide (PubChem CID 139477673) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide
PubChem CID139477673
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name(E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide
SMILESCC(C)N[C@@H]1CNC[C@H]1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C13H26N4O/c1-10(2)15-11-8-14-9-12(11)16-13(18)6-5-7-17(3)4/h5-6,10-12,14-15H,7-9H2,1-4H3,(H,16,18)/b6-5+/t11-,12-/m1/s1
InChIKeyUWYYBFKDAVEGPT-IEVRTODYSA-N
XLogP-0.44
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide with MolForge

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Related Compounds

(E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide
CID 134219753
(E)-4-(dimethylamino)-N-[(3S)-piperidin-3-yl]but-2-enamide
CID 163525562
(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide
CID 178119672
(E)-N-[(3R,4R)-4-(pentan-2-ylamino)pyrrolidin-3-yl]but-2-enamide
CID 139477713
(E)-N-(4-cyanopyrrolidin-3-yl)pent-2-enamide
CID 131236668
(E)-4-(dimethylamino)-N-[3-(4-fluorophenyl)-3-hydroxycyclobutyl]but-2-enamide
CID 146100793
(E)-4-[methyl(prop-2-ynyl)amino]-N-[(3S)-piperidin-3-yl]but-2-enamide
CID 178118725
(E)-4-(dimethylamino)-N-(2,2-dimethylpentyl)but-2-enamide
CID 129167692
(E)-N-(4-acetamidobutyl)-4-(dimethylamino)but-2-enamide
CID 142551928
(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide
CID 163774916
(E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide
CID 178118707
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
CID 161106625

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide (CID 139477673) is (E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide is CC(C)N[C@@H]1CNC[C@H]1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide?
The InChIKey is UWYYBFKDAVEGPT-IEVRTODYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-10(2)15-11-8-14-9-12(11)16-13(18)6-5-7-17(3)4/h5-6,10-12,14-15H,7-9H2,1-4H3,(H,16,18)/b6-5+/t11-,12-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide has a molecular weight of 254.38 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide is sourced from PubChem (CID 139477673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).