(3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine

C19H19FN2O — CID 120769834

IUPAC(3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2cc3cc(F)ccc3o2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H19FN2O/c20-15-6-7-19-14(8-15)9-16(23-19)10-22-11-17(18(21)12-22)13-4-2-1-3-5-13/h1-9,17-18H,10-12,21H2/t17-,18+/m0/s1
InChIKeyROLZNQZGVILCEM-ZWKOTPCHSA-N
MW310.37 g/mol
LogP3.50
Rot. Bonds3

About (3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120769834) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is (3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120769834
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name(3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2cc3cc(F)ccc3o2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H19FN2O/c20-15-6-7-19-14(8-15)9-16(23-19)10-22-11-17(18(21)12-22)13-4-2-1-3-5-13/h1-9,17-18H,10-12,21H2/t17-,18+/m0/s1
InChIKeyROLZNQZGVILCEM-ZWKOTPCHSA-N
XLogP3.50
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770386
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494
(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770008
(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120760875
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770001
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760836
(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760770
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 122424566
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 162594715

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine (CID 120769834) is (3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine is N[C@@H]1CN(Cc2cc3cc(F)ccc3o2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is ROLZNQZGVILCEM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H19FN2O/c20-15-6-7-19-14(8-15)9-16(23-19)10-22-11-17(18(21)12-22)13-4-2-1-3-5-13/h1-9,17-18H,10-12,21H2/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 310.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120769834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).