1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one

C10H15NO — CID 176757807

IUPAC1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one
SMILESC#CC1CCCN1C(=O)C(C)C
InChIInChI=1S/C10H15NO/c1-4-9-6-5-7-11(9)10(12)8(2)3/h1,8-9H,5-7H2,2-3H3
InChIKeyJWZVHWAMDVSMHV-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.27
Rot. Bonds1

About 1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one

1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one (PubChem CID 176757807) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one
PubChem CID176757807
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one
SMILESC#CC1CCCN1C(=O)C(C)C
InChIInChI=1S/C10H15NO/c1-4-9-6-5-7-11(9)10(12)8(2)3/h1,8-9H,5-7H2,2-3H3
InChIKeyJWZVHWAMDVSMHV-UHFFFAOYSA-N
XLogP1.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 28706895
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 58333551
2-methyl-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58333477
ethane;2-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 143767685
1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 60717227
[1-(2-methylpropanoyl)pyrrolidin-2-yl]azaniumylideneazanide
CID 20659756
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
2-methyl-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-1-one
CID 121371179
2-methyl-1-[2-(2-oxopropyl)pyrrolidin-1-yl]propan-1-one
CID 79539984
[1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid
CID 143532560

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one (CID 176757807) is 1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one is C#CC1CCCN1C(=O)C(C)C.
What is the InChIKey of 1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one?
The InChIKey is JWZVHWAMDVSMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-9-6-5-7-11(9)10(12)8(2)3/h1,8-9H,5-7H2,2-3H3.
What are the key properties of 1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one?
1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one has a molecular weight of 165.24 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynylpyrrolidin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 176757807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).