1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one

C8H15N3O — CID 142661562

IUPAC1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CC(N)C(N)C1
InChIInChI=1S/C8H15N3O/c1-5(2)8(12)11-3-6(9)7(10)4-11/h6-7H,1,3-4,9-10H2,2H3
InChIKeyCVDOVDNIZHUCSH-UHFFFAOYSA-N
MW169.23 g/mol
LogP-0.94
Rot. Bonds1

About 1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one

1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one (PubChem CID 142661562) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one
PubChem CID142661562
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CC(N)C(N)C1
InChIInChI=1S/C8H15N3O/c1-5(2)8(12)11-3-6(9)7(10)4-11/h6-7H,1,3-4,9-10H2,2H3
InChIKeyCVDOVDNIZHUCSH-UHFFFAOYSA-N
XLogP-0.94
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.94
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

(R)-1-(3-Aminopyrrolidin-1-yl)prop-2-en-1-one
CID 94339940
3-(Methacryloylaminopropyl)trimethylammonium chloride
CID 129850263
N-[2-fluoro-2-(2,3,4,5-tetrafluoropyrrolidin-1-yl)propyl]-2-methylprop-2-enamide
CID 102304835
1-(3-Aminopyrrolidin-1-yl)-2-fluoro-3-methylbut-2-en-1-one
CID 130684216
(Z)-1-[(2S,4R)-2-(aminomethyl)-4-fluoropyrrolidin-1-yl]-2-methylbut-2-en-1-one
CID 133681188
Trimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium
CID 3016666
N-[1-(dimethylamino)propan-2-yl]-2-methylprop-2-enamide
CID 15812451
2-methyl-N-[2-(methylamino)propyl]prop-2-enamide
CID 17765015
N-[2-(butan-2-ylamino)ethyl]-2-methylprop-2-enamide
CID 18325541
2-methyl-N-[2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 18325554
N-[2-(dibutylamino)ethyl]-2-methylprop-2-enamide
CID 18414859
2-methyl-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 18464084

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one (CID 142661562) is 1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CC(N)C(N)C1.
What is the InChIKey of 1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one?
The InChIKey is CVDOVDNIZHUCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-5(2)8(12)11-3-6(9)7(10)4-11/h6-7H,1,3-4,9-10H2,2H3.
What are the key properties of 1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one?
1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one has a molecular weight of 169.23 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diaminopyrrolidin-1-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 142661562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).