[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone

C17H18ClNO3 — CID 69322193

IUPAC[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCC(O)(C#Cc2cccc(Cl)c2)C1
InChIInChI=1S/C17H18ClNO3/c18-14-4-1-3-13(11-14)6-7-17(21)8-9-19(12-17)16(20)15-5-2-10-22-15/h1,3-4,11,15,21H,2,5,8-10,12H2
InChIKeyIKFFLGZJBBETDU-UHFFFAOYSA-N
MW319.79 g/mol
LogP1.83
Rot. Bonds1

About [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone

[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 69322193) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone
PubChem CID69322193
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCC(O)(C#Cc2cccc(Cl)c2)C1
InChIInChI=1S/C17H18ClNO3/c18-14-4-1-3-13(11-14)6-7-17(21)8-9-19(12-17)16(20)15-5-2-10-22-15/h1,3-4,11,15,21H,2,5,8-10,12H2
InChIKeyIKFFLGZJBBETDU-UHFFFAOYSA-N
XLogP1.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-chlorophenyl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
CID 45203674
(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone
CID 69320642
[4-[4-(3-chlorophenyl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86272765
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 69320476
N-[2-(3-chlorophenyl)ethyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
CID 113005952
[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 167937168
4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 112825512
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69317116
(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexane-1-carboxamide
CID 91479889
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191
(3R)-1-[(2R)-oxolane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92571538
[2-(4-bromophenyl)-5-azaspiro[2.4]heptan-5-yl]-[(2R)-oxolan-2-yl]methanone
CID 146471082

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone (CID 69322193) is [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCC(O)(C#Cc2cccc(Cl)c2)C1.
What is the InChIKey of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is IKFFLGZJBBETDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c18-14-4-1-3-13(11-14)6-7-17(21)8-9-19(12-17)16(20)15-5-2-10-22-15/h1,3-4,11,15,21H,2,5,8-10,12H2.
What are the key properties of [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone?
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 319.79 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 69322193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).