4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine

C18H28N2O3 — CID 124776966

IUPAC4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine
SMILESCOc1cc(CN2C[C@@H](N3CCOCC3)[C@@H](C)C2)cc(OC)c1
InChIInChI=1S/C18H28N2O3/c1-14-11-19(13-18(14)20-4-6-23-7-5-20)12-15-8-16(21-2)10-17(9-15)22-3/h8-10,14,18H,4-7,11-13H2,1-3H3/t14-,18+/m0/s1
InChIKeyJUMZELKSQGQWRT-KBXCAEBGSA-N
MW320.43 g/mol
LogP1.86
Rot. Bonds5

About 4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine

4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine (PubChem CID 124776966) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine.

Molecular Properties

Compound Name4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine
PubChem CID124776966
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine
SMILESCOc1cc(CN2C[C@@H](N3CCOCC3)[C@@H](C)C2)cc(OC)c1
InChIInChI=1S/C18H28N2O3/c1-14-11-19(13-18(14)20-4-6-23-7-5-20)12-15-8-16(21-2)10-17(9-15)22-3/h8-10,14,18H,4-7,11-13H2,1-3H3/t14-,18+/m0/s1
InChIKeyJUMZELKSQGQWRT-KBXCAEBGSA-N
XLogP1.86
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-methoxyaniline
CID 81150809
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
(3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine
CID 97233219
5-[(3,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211187
N-[(3,5-dimethoxyphenyl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 78809930
(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 77082837
1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea
CID 124777389
3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 81150460
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
CID 29084395
1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 119041063
N-[(3,5-dimethoxyphenyl)methyl]morpholin-4-amine
CID 83011668
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine?
The IUPAC name of 4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine (CID 124776966) is 4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine.
What is the SMILES notation for 4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine?
The canonical SMILES for 4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine is COc1cc(CN2C[C@@H](N3CCOCC3)[C@@H](C)C2)cc(OC)c1.
What is the InChIKey of 4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine?
The InChIKey is JUMZELKSQGQWRT-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14-11-19(13-18(14)20-4-6-23-7-5-20)12-15-8-16(21-2)10-17(9-15)22-3/h8-10,14,18H,4-7,11-13H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of 4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine?
4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine has a molecular weight of 320.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine is sourced from PubChem (CID 124776966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).