(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine

C12H16BrNO — CID 172647705

IUPAC(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C12H16BrNO/c1-15-12-5-6-14(9-12)8-10-3-2-4-11(13)7-10/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m0/s1
InChIKeyKOGQMYHBKMLGAH-LBPRGKRZSA-N
MW270.17 g/mol
LogP2.67
Rot. Bonds3

About (3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine

(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine (PubChem CID 172647705) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
PubChem CID172647705
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C12H16BrNO/c1-15-12-5-6-14(9-12)8-10-3-2-4-11(13)7-10/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m0/s1
InChIKeyKOGQMYHBKMLGAH-LBPRGKRZSA-N
XLogP2.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-3-methoxyazetidine
CID 130548246
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647837
(3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647839
(3R)-1-[(3-bromo-5-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647846
N-[[3-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539708
1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
CID 63387822
1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647857
[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methanamine
CID 103531169
(3R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-3-methoxypyrrolidine
CID 172647841
1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 74239025
[3-[(3-methoxypiperidin-1-yl)methyl]phenyl]methanamine
CID 102956590

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine?
The IUPAC name of (3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine (CID 172647705) is (3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for (3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine?
The canonical SMILES for (3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine is CO[C@H]1CCN(Cc2cccc(Br)c2)C1.
What is the InChIKey of (3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine?
The InChIKey is KOGQMYHBKMLGAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-15-12-5-6-14(9-12)8-10-3-2-4-11(13)7-10/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine?
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine has a molecular weight of 270.17 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 172647705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).