3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

C16H22N2O2 — CID 91209753

IUPAC3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C16H22N2O2/c19-16(8-7-15-6-4-12-20-15)18-11-3-5-14(18)13-17-9-1-2-10-17/h4,6-8,12,14H,1-3,5,9-11,13H2/t14-/m0/s1
InChIKeyTXWQAMQUTVOVAQ-AWEZNQCLSA-N
MW274.36 g/mol
LogP2.38
Rot. Bonds4

About 3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 91209753) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID91209753
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C16H22N2O2/c19-16(8-7-15-6-4-12-20-15)18-11-3-5-14(18)13-17-9-1-2-10-17/h4,6-8,12,14H,1-3,5,9-11,13H2/t14-/m0/s1
InChIKeyTXWQAMQUTVOVAQ-AWEZNQCLSA-N
XLogP2.38
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 77015376
1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid
CID 107069137
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 76990989
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 90897952
ethyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 78987166
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58697188
[4-[(E)-3-oxo-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 21049047
(E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 69361159
N,N-dimethyl-4-[(E)-3-oxo-3-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 86885395
(1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
CID 70017633
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987
(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 131904981

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 91209753) is 3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccco1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of 3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is TXWQAMQUTVOVAQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16(8-7-15-6-4-12-20-15)18-11-3-5-14(18)13-17-9-1-2-10-17/h4,6-8,12,14H,1-3,5,9-11,13H2/t14-/m0/s1.
What are the key properties of 3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91209753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).