[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone

C21H22N2O2 — CID 120749012

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)oc2c(C)cccc12
InChIInChI=1S/C21H22N2O2/c1-13-7-6-10-16-14(2)20(25-19(13)16)21(24)23-11-17(18(22)12-23)15-8-4-3-5-9-15/h3-10,17-18H,11-12,22H2,1-2H3/t17-,18+/m0/s1
InChIKeyOPYXOGHUGGIPSP-ZWKOTPCHSA-N
MW334.42 g/mol
LogP3.62
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone (PubChem CID 120749012) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone
PubChem CID120749012
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)oc2c(C)cccc12
InChIInChI=1S/C21H22N2O2/c1-13-7-6-10-16-14(2)20(25-19(13)16)21(24)23-11-17(18(22)12-23)15-8-4-3-5-9-15/h3-10,17-18H,11-12,22H2,1-2H3/t17-,18+/m0/s1
InChIKeyOPYXOGHUGGIPSP-ZWKOTPCHSA-N
XLogP3.62
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone 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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
2-[(2S)-4-(3,7-dimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697653
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
(3,7-dimethyl-1-benzofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563968
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120746588
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 120749760
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 120747550
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone (CID 120749012) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)oc2c(C)cccc12.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone?
The InChIKey is OPYXOGHUGGIPSP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-13-7-6-10-16-14(2)20(25-19(13)16)21(24)23-11-17(18(22)12-23)15-8-4-3-5-9-15/h3-10,17-18H,11-12,22H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone has a molecular weight of 334.42 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 120749012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).