1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one

C13H22N2O3S — CID 90922434

IUPAC1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one
SMILESC=CC1CC1(N)C(=O)CCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C13H22N2O3S/c1-2-11-10-13(11,14)12(16)6-5-9-19(17,18)15-7-3-4-8-15/h2,11H,1,3-10,14H2
InChIKeyCFCCRPNKTAYBSC-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.66
Rot. Bonds7

About 1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one

1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one (PubChem CID 90922434) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one
PubChem CID90922434
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one
SMILESC=CC1CC1(N)C(=O)CCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C13H22N2O3S/c1-2-11-10-13(11,14)12(16)6-5-9-19(17,18)15-7-3-4-8-15/h2,11H,1,3-10,14H2
InChIKeyCFCCRPNKTAYBSC-UHFFFAOYSA-N
XLogP0.66
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
CID 119630905
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
1-(6-piperidin-1-ylsulfonylhexylsulfonyl)piperidine
CID 4599987
1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
CID 119434466
5-(azepan-1-ylsulfonyl)pentanoyl chloride
CID 28704871
N-(1-adamantylmethyl)-N-methyl-4-pyrrolidin-1-ylsulfonylbutanamide
CID 112843919
4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 136519513
trans-(1R,2S)-1-amino-2-ethenyl-N-sulfamoylcyclopropane-1-carboxamide
CID 70328998
5-piperidin-1-ylsulfonyl-1-(2,5,5-trimethylmorpholin-4-yl)pentan-1-one
CID 110304785
4-(azepan-1-ylsulfonyl)butan-1-amine
CID 28704736
1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
CID 119469976
1-(3-bromopropylsulfonyl)pyrrolidine
CID 170985713

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The IUPAC name of 1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one (CID 90922434) is 1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one.
What is the SMILES notation for 1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The canonical SMILES for 1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one is C=CC1CC1(N)C(=O)CCCS(=O)(=O)N1CCCC1.
What is the InChIKey of 1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The InChIKey is CFCCRPNKTAYBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-11-10-13(11,14)12(16)6-5-9-19(17,18)15-7-3-4-8-15/h2,11H,1,3-10,14H2.
What are the key properties of 1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one?
1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one has a molecular weight of 286.40 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2-ethenylcyclopropyl)-4-pyrrolidin-1-ylsulfonylbutan-1-one is sourced from PubChem (CID 90922434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).