(3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine

C18H19BrClNO — CID 134954398

IUPAC(3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine
SMILESCOc1ccc(Cl)cc1[C@H]1CN(C)C[C@@H]1c1ccccc1Br
InChIInChI=1S/C18H19BrClNO/c1-21-10-15(13-5-3-4-6-17(13)19)16(11-21)14-9-12(20)7-8-18(14)22-2/h3-9,15-16H,10-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyYTIKNCFEZDSSRK-HZPDHXFCSA-N
MW380.71 g/mol
LogP4.92
Rot. Bonds3

About (3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine

(3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine (PubChem CID 134954398) has the molecular formula C18H19BrClNO and a molecular weight of 380.71 g/mol. Its IUPAC name is (3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine
PubChem CID134954398
Molecular FormulaC18H19BrClNO
Molecular Weight380.71 g/mol
Exact Mass379.03
IUPAC Name(3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine
SMILESCOc1ccc(Cl)cc1[C@H]1CN(C)C[C@@H]1c1ccccc1Br
InChIInChI=1S/C18H19BrClNO/c1-21-10-15(13-5-3-4-6-17(13)19)16(11-21)14-9-12(20)7-8-18(14)22-2/h3-9,15-16H,10-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyYTIKNCFEZDSSRK-HZPDHXFCSA-N
XLogP4.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.71
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine?
The IUPAC name of (3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine (CID 134954398) is (3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine.
What is the SMILES notation for (3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine?
The canonical SMILES for (3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine is COc1ccc(Cl)cc1[C@H]1CN(C)C[C@@H]1c1ccccc1Br.
What is the InChIKey of (3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine?
The InChIKey is YTIKNCFEZDSSRK-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H19BrClNO/c1-21-10-15(13-5-3-4-6-17(13)19)16(11-21)14-9-12(20)7-8-18(14)22-2/h3-9,15-16H,10-11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine?
(3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine has a molecular weight of 380.71 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2-bromophenyl)-4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolidine is sourced from PubChem (CID 134954398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).