(Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one

C12H22N2O — CID 112630556

IUPAC(Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one
SMILESCC/C=C(/C)C(=O)N1CCC(C(C)N)C1
InChIInChI=1S/C12H22N2O/c1-4-5-9(2)12(15)14-7-6-11(8-14)10(3)13/h5,10-11H,4,6-8,13H2,1-3H3/b9-5-
InChIKeyCSWTTZWLPGYNOX-UITAMQMPSA-N
MW210.32 g/mol
LogP1.54
Rot. Bonds3

About (Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one

(Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one (PubChem CID 112630556) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one
PubChem CID112630556
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one
SMILESCC/C=C(/C)C(=O)N1CCC(C(C)N)C1
InChIInChI=1S/C12H22N2O/c1-4-5-9(2)12(15)14-7-6-11(8-14)10(3)13/h5,10-11H,4,6-8,13H2,1-3H3/b9-5-
InChIKeyCSWTTZWLPGYNOX-UITAMQMPSA-N
XLogP1.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one
CID 99702679
(E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride
CID 132970517
(Z)-1-(3-aminopiperidin-1-yl)-2-methylpent-2-en-1-one
CID 82234988
[3-(1-aminoethyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 112630526
(Z)-1-(3-hydroxyazetidin-1-yl)-2-methylpent-2-en-1-one
CID 63106217
[3-(1-aminoethyl)pyrrolidin-1-yl]-cyclooctylmethanone
CID 112630786
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one
CID 131070818
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
CID 112630515
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022814
4-[(1S)-1-aminoethyl]piperidine-1-carboxylic acid
CID 137372946
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
CID 103975895
3-(1-aminoethyl)-N-cyclopentylpyrrolidine-1-carboxamide
CID 103975960

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one?
The IUPAC name of (Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one (CID 112630556) is (Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one?
The canonical SMILES for (Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one is CC/C=C(/C)C(=O)N1CCC(C(C)N)C1.
What is the InChIKey of (Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one?
The InChIKey is CSWTTZWLPGYNOX-UITAMQMPSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-5-9(2)12(15)14-7-6-11(8-14)10(3)13/h5,10-11H,4,6-8,13H2,1-3H3/b9-5-.
What are the key properties of (Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one?
(Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one is sourced from PubChem (CID 112630556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).