(2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine

C19H24BrNO — CID 143657081

IUPAC(2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine
SMILESCOc1ccc([C@@H](C)N2CCC[C@H]2C2=CC(Br)=CCC2)cc1
InChIInChI=1S/C19H24BrNO/c1-14(15-8-10-18(22-2)11-9-15)21-12-4-7-19(21)16-5-3-6-17(20)13-16/h6,8-11,13-14,19H,3-5,7,12H2,1-2H3/t14-,19+/m1/s1
InChIKeySKAWVHYPBITDDQ-KUHUBIRLSA-N
MW362.31 g/mol
LogP5.22
Rot. Bonds4

About (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine

(2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine (PubChem CID 143657081) has the molecular formula C19H24BrNO and a molecular weight of 362.31 g/mol. Its IUPAC name is (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine
PubChem CID143657081
Molecular FormulaC19H24BrNO
Molecular Weight362.31 g/mol
Exact Mass361.10
IUPAC Name(2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine
SMILESCOc1ccc([C@@H](C)N2CCC[C@H]2C2=CC(Br)=CCC2)cc1
InChIInChI=1S/C19H24BrNO/c1-14(15-8-10-18(22-2)11-9-15)21-12-4-7-19(21)16-5-3-6-17(20)13-16/h6,8-11,13-14,19H,3-5,7,12H2,1-2H3/t14-,19+/m1/s1
InChIKeySKAWVHYPBITDDQ-KUHUBIRLSA-N
XLogP5.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.31
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 155011325
3-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 141339325
[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methanamine
CID 113284170
1-[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316199
3-(4-fluorophenoxy)-5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 58191785
2-[1-(4-methoxyphenyl)ethyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79918526
CID 90084774
CID 90084774
2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 58111999
2-[bis(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 119033787
4-[1-(2-phenylpyrrolidin-1-yl)ethyl]aniline
CID 61263705
(2S)-2-(4-bromophenyl)-1-[(1R)-1-phenylethyl]piperidine
CID 118395762
1-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-2-amine
CID 55016000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine?
The IUPAC name of (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine (CID 143657081) is (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine.
What is the SMILES notation for (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine?
The canonical SMILES for (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine is COc1ccc([C@@H](C)N2CCC[C@H]2C2=CC(Br)=CCC2)cc1.
What is the InChIKey of (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine?
The InChIKey is SKAWVHYPBITDDQ-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H24BrNO/c1-14(15-8-10-18(22-2)11-9-15)21-12-4-7-19(21)16-5-3-6-17(20)13-16/h6,8-11,13-14,19H,3-5,7,12H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine?
(2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine has a molecular weight of 362.31 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine is sourced from PubChem (CID 143657081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).