[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone

C20H22N2O2 — CID 120742944

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
SMILESNC[C@@H]1CN(C(=O)c2ccc3c(c2)COC3)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O2/c21-9-18-10-22(11-19(18)14-4-2-1-3-5-14)20(23)15-6-7-16-12-24-13-17(16)8-15/h1-8,18-19H,9-13,21H2/t18-,19+/m1/s1
InChIKeyDNFPRZJPRLXBQU-MOPGFXCFSA-N
MW322.41 g/mol
LogP2.53
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone (PubChem CID 120742944) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
PubChem CID120742944
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
SMILESNC[C@@H]1CN(C(=O)c2ccc3c(c2)COC3)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O2/c21-9-18-10-22(11-19(18)14-4-2-1-3-5-14)20(23)15-6-7-16-12-24-13-17(16)8-15/h1-8,18-19H,9-13,21H2/t18-,19+/m1/s1
InChIKeyDNFPRZJPRLXBQU-MOPGFXCFSA-N
XLogP2.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-3-yl)methanone
CID 120745387
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120742568
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 120745349
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 120744908
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120743867
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 120744156
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 120744822
[(3R,4R)-1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766029
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-bromo-5-fluorophenyl)methanone
CID 120745259

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone (CID 120742944) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone is NC[C@@H]1CN(C(=O)c2ccc3c(c2)COC3)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
The InChIKey is DNFPRZJPRLXBQU-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H22N2O2/c21-9-18-10-22(11-19(18)14-4-2-1-3-5-14)20(23)15-6-7-16-12-24-13-17(16)8-15/h1-8,18-19H,9-13,21H2/t18-,19+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone has a molecular weight of 322.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone is sourced from PubChem (CID 120742944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).