[(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine

C20H22F2N2O3 — CID 120769458

IUPAC[(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2cc3c(cc2OC(F)F)OCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22F2N2O3/c21-20(22)27-17-7-19-18(25-12-26-19)6-14(17)9-24-10-15(8-23)16(11-24)13-4-2-1-3-5-13/h1-7,15-16,20H,8-12,23H2/t15-,16+/m1/s1
InChIKeyMMIPAEMIMZYDES-CVEARBPZSA-N
MW376.40 g/mol
LogP3.19
Rot. Bonds6

About [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120769458) has the molecular formula C20H22F2N2O3 and a molecular weight of 376.40 g/mol. Its IUPAC name is [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120769458
Molecular FormulaC20H22F2N2O3
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name[(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2cc3c(cc2OC(F)F)OCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22F2N2O3/c21-20(22)27-17-7-19-18(25-12-26-19)6-14(17)9-24-10-15(8-23)16(11-24)13-4-2-1-3-5-13/h1-7,15-16,20H,8-12,23H2/t15-,16+/m1/s1
InChIKeyMMIPAEMIMZYDES-CVEARBPZSA-N
XLogP3.19
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine 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

[(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769619
[(3R,4R)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769565
[(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759157
[(3R,4R)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769816
(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769852
(3S,4R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770236
[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120769564
[(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769414
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 120759324
[(3R,4R)-4-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 120758679
[(3R,4R)-1-[[4-(difluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846619
[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759467

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine (CID 120769458) is [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine is NC[C@@H]1CN(Cc2cc3c(cc2OC(F)F)OCO3)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is MMIPAEMIMZYDES-CVEARBPZSA-N. The full InChI is InChI=1S/C20H22F2N2O3/c21-20(22)27-17-7-19-18(25-12-26-19)6-14(17)9-24-10-15(8-23)16(11-24)13-4-2-1-3-5-13/h1-7,15-16,20H,8-12,23H2/t15-,16+/m1/s1.
What are the key properties of [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 376.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120769458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).