[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H16ClNO3 — CID 81290747

IUPAC[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(C#CCO)c(Cl)c1)N1CCCC1CO
InChIInChI=1S/C15H16ClNO3/c16-14-9-12(6-5-11(14)3-2-8-18)15(20)17-7-1-4-13(17)10-19/h5-6,9,13,18-19H,1,4,7-8,10H2
InChIKeyKNHFLQXOXDQHNK-UHFFFAOYSA-N
MW293.75 g/mol
LogP1.28
Rot. Bonds2

About [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 81290747) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID81290747
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(C#CCO)c(Cl)c1)N1CCCC1CO
InChIInChI=1S/C15H16ClNO3/c16-14-9-12(6-5-11(14)3-2-8-18)15(20)17-7-1-4-13(17)10-19/h5-6,9,13,18-19H,1,4,7-8,10H2
InChIKeyKNHFLQXOXDQHNK-UHFFFAOYSA-N
XLogP1.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
CID 81290258
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81459777
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone
CID 81294944
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one
CID 81290136
(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030156
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
CID 81295346

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 81290747) is [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(C#CCO)c(Cl)c1)N1CCCC1CO.
What is the InChIKey of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KNHFLQXOXDQHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c16-14-9-12(6-5-11(14)3-2-8-18)15(20)17-7-1-4-13(17)10-19/h5-6,9,13,18-19H,1,4,7-8,10H2.
What are the key properties of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 293.75 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81290747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).