(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine

C19H22BrNO2 — CID 172647772

IUPAC(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(Cc2cc(OCc3ccccc3)ccc2Br)C1
InChIInChI=1S/C19H22BrNO2/c1-22-18-9-10-21(13-18)12-16-11-17(7-8-19(16)20)23-14-15-5-3-2-4-6-15/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1
InChIKeyRBFRWMDPODHSGV-SFHVURJKSA-N
MW376.29 g/mol
LogP4.25
Rot. Bonds6

About (3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine

(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine (PubChem CID 172647772) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is (3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
PubChem CID172647772
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC Name(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(Cc2cc(OCc3ccccc3)ccc2Br)C1
InChIInChI=1S/C19H22BrNO2/c1-22-18-9-10-21(13-18)12-16-11-17(7-8-19(16)20)23-14-15-5-3-2-4-6-15/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1
InChIKeyRBFRWMDPODHSGV-SFHVURJKSA-N
XLogP4.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2-bromo-4-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647748
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647805
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
1-[[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]-2-(4-phenylmethoxyphenyl)indole
CID 22111297
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
(3R)-1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647800
1-bromo-4-phenylmethoxy-2-propylbenzene
CID 58754092
4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 113281282
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine?
The IUPAC name of (3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine (CID 172647772) is (3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for (3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine?
The canonical SMILES for (3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine is CO[C@H]1CCN(Cc2cc(OCc3ccccc3)ccc2Br)C1.
What is the InChIKey of (3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine?
The InChIKey is RBFRWMDPODHSGV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22BrNO2/c1-22-18-9-10-21(13-18)12-16-11-17(7-8-19(16)20)23-14-15-5-3-2-4-6-15/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine?
(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine has a molecular weight of 376.29 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 172647772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).