(4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H15BrClNO2 — CID 124849818

IUPAC(4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@H](CO)C2)cc(Cl)c1Br
InChIInChI=1S/C13H15BrClNO2/c1-8-4-10(5-11(15)12(8)14)13(18)16-3-2-9(6-16)7-17/h4-5,9,17H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyPLMJOMTWCVCPPY-VIFPVBQESA-N
MW332.63 g/mol
LogP2.87
Rot. Bonds2

About (4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 124849818) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is (4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID124849818
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Name(4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@H](CO)C2)cc(Cl)c1Br
InChIInChI=1S/C13H15BrClNO2/c1-8-4-10(5-11(15)12(8)14)13(18)16-3-2-9(6-16)7-17/h4-5,9,17H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyPLMJOMTWCVCPPY-VIFPVBQESA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide
CID 124849667
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370584
(4-amino-3,5-dichlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112548037
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
(3-bromo-5-chlorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110633275
(3,5-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42883607
(4-amino-3,5-dichlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115869589
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
(3-bromo-5-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 103826985
(2,6-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370762

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 124849818) is (4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CC[C@H](CO)C2)cc(Cl)c1Br.
What is the InChIKey of (4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PLMJOMTWCVCPPY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15BrClNO2/c1-8-4-10(5-11(15)12(8)14)13(18)16-3-2-9(6-16)7-17/h4-5,9,17H,2-3,6-7H2,1H3/t9-/m0/s1.
What are the key properties of (4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 332.63 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124849818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).