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

C10H16N2O — CID 177022778

IUPAC1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N2CCC2)C1
InChIInChI=1S/C10H16N2O/c1-2-10(13)12-7-4-9(8-12)11-5-3-6-11/h2,9H,1,3-8H2/t9-/m0/s1
InChIKeyXHHMRQKDJKPYNK-VIFPVBQESA-N
MW180.25 g/mol
LogP0.48
Rot. Bonds2

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

1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 177022778) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID177022778
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N2CCC2)C1
InChIInChI=1S/C10H16N2O/c1-2-10(13)12-7-4-9(8-12)11-5-3-6-11/h2,9H,1,3-8H2/t9-/m0/s1
InChIKeyXHHMRQKDJKPYNK-VIFPVBQESA-N
XLogP0.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
1-(4-cyclobutylpiperazin-1-yl)prop-2-en-1-one
CID 130842439
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoacetaldehyde
CID 116999426
(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
(3S)-1-prop-2-enoylpyrrolidine-3-carbaldehyde
CID 166115678
1-[3-(3-morpholin-4-ylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
CID 154876943
1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
CID 112567977
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 166428649
2,2-dimethyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 62947088

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 177022778) is 1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](N2CCC2)C1.
What is the InChIKey of 1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is XHHMRQKDJKPYNK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-10(13)12-7-4-9(8-12)11-5-3-6-11/h2,9H,1,3-8H2/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177022778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).