1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one

C14H17NO2 — CID 79029758

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CC[C@H](O)C2)cc1
InChIInChI=1S/C14H17NO2/c1-11-2-4-12(5-3-11)6-7-14(17)15-9-8-13(16)10-15/h2-7,13,16H,8-10H2,1H3/t13-/m0/s1
InChIKeyUXUBOCWWDZREGG-ZDUSSCGKSA-N
MW231.30 g/mol
LogP1.60
Rot. Bonds2

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 79029758) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID79029758
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CC[C@H](O)C2)cc1
InChIInChI=1S/C14H17NO2/c1-11-2-4-12(5-3-11)6-7-14(17)15-9-8-13(16)10-15/h2-7,13,16H,8-10H2,1H3/t13-/m0/s1
InChIKeyUXUBOCWWDZREGG-ZDUSSCGKSA-N
XLogP1.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028578
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 111560958
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
(E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415977
(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 111561443

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one (CID 79029758) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C=CC(=O)N2CC[C@H](O)C2)cc1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is UXUBOCWWDZREGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11-2-4-12(5-3-11)6-7-14(17)15-9-8-13(16)10-15/h2-7,13,16H,8-10H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 79029758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).