(3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine

C13H18BrNO — CID 172647839

IUPAC(3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(Cc2cc(C)cc(Br)c2)C1
InChIInChI=1S/C13H18BrNO/c1-10-5-11(7-12(14)6-10)8-15-4-3-13(9-15)16-2/h5-7,13H,3-4,8-9H2,1-2H3/t13-/m0/s1
InChIKeyLWXPJTQACNJZAT-ZDUSSCGKSA-N
MW284.20 g/mol
LogP2.98
Rot. Bonds3

About (3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine

(3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine (PubChem CID 172647839) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name(3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
PubChem CID172647839
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(Cc2cc(C)cc(Br)c2)C1
InChIInChI=1S/C13H18BrNO/c1-10-5-11(7-12(14)6-10)8-15-4-3-13(9-15)16-2/h5-7,13H,3-4,8-9H2,1-2H3/t13-/m0/s1
InChIKeyLWXPJTQACNJZAT-ZDUSSCGKSA-N
XLogP2.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647837
(3R)-1-[(3-bromo-5-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647846
(3R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-3-methoxypyrrolidine
CID 172647841
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647857
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine
CID 172648439
[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methanamine
CID 103531169
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754
1-[(3,5-dimethylphenyl)methyl]-3-methylpyrrolidine
CID 86880416
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
1-[(5-bromofuran-3-yl)methyl]-3-methoxypiperidine
CID 130727806

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine?
The IUPAC name of (3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine (CID 172647839) is (3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for (3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine?
The canonical SMILES for (3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine is CO[C@H]1CCN(Cc2cc(C)cc(Br)c2)C1.
What is the InChIKey of (3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine?
The InChIKey is LWXPJTQACNJZAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-10-5-11(7-12(14)6-10)8-15-4-3-13(9-15)16-2/h5-7,13H,3-4,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine?
(3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine has a molecular weight of 284.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 172647839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).