3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one

C14H18BrNO2 — CID 71922603

IUPAC3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CC[C@H](O)C2)ccc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-8-11(2-4-13(10)15)3-5-14(18)16-7-6-12(17)9-16/h2,4,8,12,17H,3,5-7,9H2,1H3/t12-/m0/s1
InChIKeyVJRJDIJDZDAYLD-LBPRGKRZSA-N
MW312.21 g/mol
LogP2.28
Rot. Bonds3

About 3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one

3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 71922603) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID71922603
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CC[C@H](O)C2)ccc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-8-11(2-4-13(10)15)3-5-14(18)16-7-6-12(17)9-16/h2,4,8,12,17H,3,5-7,9H2,1H3/t12-/m0/s1
InChIKeyVJRJDIJDZDAYLD-LBPRGKRZSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 71922603) is 3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one is Cc1cc(CCC(=O)N2CC[C@H](O)C2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is VJRJDIJDZDAYLD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-8-11(2-4-13(10)15)3-5-14(18)16-7-6-12(17)9-16/h2,4,8,12,17H,3,5-7,9H2,1H3/t12-/m0/s1.
What are the key properties of 3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 312.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 71922603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).