(3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol

C12H16BrNO — CID 103882994

IUPAC(3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol
SMILESCc1ccc(CN2CC[C@H](O)C2)c(Br)c1
InChIInChI=1S/C12H16BrNO/c1-9-2-3-10(12(13)6-9)7-14-5-4-11(15)8-14/h2-3,6,11,15H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyRAQZPFLOXDABDM-NSHDSACASA-N
MW270.17 g/mol
LogP2.32
Rot. Bonds2

About (3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol

(3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol (PubChem CID 103882994) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol
PubChem CID103882994
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol
SMILESCc1ccc(CN2CC[C@H](O)C2)c(Br)c1
InChIInChI=1S/C12H16BrNO/c1-9-2-3-10(12(13)6-9)7-14-5-4-11(15)8-14/h2-3,6,11,15H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyRAQZPFLOXDABDM-NSHDSACASA-N
XLogP2.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-amino-2-bromophenyl)methyl]pyrrolidin-3-ol
CID 62941685
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
1-[(4-amino-2-bromophenyl)methyl]piperidin-3-ol
CID 60791980
(3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 103882967
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 103898107
2-[1-[(2-bromo-4-methylphenyl)methyl]piperidin-4-yl]-N-methylacetamide
CID 75439407
(3R)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]pyrrolidin-3-ol
CID 103917970
(3S)-1-[(5-bromo-2-chlorophenyl)methyl]pyrrolidin-3-ol
CID 103663267
(3R)-1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 78963344
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
(3S)-1-[(3-bromo-4-chlorophenyl)methyl]pyrrolidin-3-ol
CID 103917989

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol (CID 103882994) is (3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol is Cc1ccc(CN2CC[C@H](O)C2)c(Br)c1.
What is the InChIKey of (3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is RAQZPFLOXDABDM-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9-2-3-10(12(13)6-9)7-14-5-4-11(15)8-14/h2-3,6,11,15H,4-5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol?
(3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 270.17 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 103882994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).