(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone

C14H18BrNO2 — CID 97054377

IUPAC(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@H]1CCN(C(=O)c2cccc(Br)c2C)C1
InChIInChI=1S/C14H18BrNO2/c1-10-12(4-3-5-13(10)15)14(17)16-7-6-11(8-16)9-18-2/h3-5,11H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyXIPHUMMFOASUPT-NSHDSACASA-N
MW312.21 g/mol
LogP2.87
Rot. Bonds3

About (3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone

(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 97054377) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID97054377
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@H]1CCN(C(=O)c2cccc(Br)c2C)C1
InChIInChI=1S/C14H18BrNO2/c1-10-12(4-3-5-13(10)15)14(17)16-7-6-11(8-16)9-18-2/h3-5,11H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyXIPHUMMFOASUPT-NSHDSACASA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445
(2-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339182
(2-hydroxy-3-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64599551
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 64598036
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
CID 103429118
(2-fluoro-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765514
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
(2-amino-3-methylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63972261

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 97054377) is (3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@H]1CCN(C(=O)c2cccc(Br)c2C)C1.
What is the InChIKey of (3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XIPHUMMFOASUPT-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-12(4-3-5-13(10)15)14(17)16-7-6-11(8-16)9-18-2/h3-5,11H,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 312.21 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97054377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).