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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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).