[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone

C22H28N2O3 — CID 120748136

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)ccc1OCC(C)C
InChIInChI=1S/C22H28N2O3/c1-15(2)14-27-20-10-9-17(11-21(20)26-3)22(25)24-12-18(19(23)13-24)16-7-5-4-6-8-16/h4-11,15,18-19H,12-14,23H2,1-3H3/t18-,19+/m0/s1
InChIKeyIQNMOIKZMUKHNL-RBUKOAKNSA-N
MW368.48 g/mol
LogP3.30
Rot. Bonds6

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone (PubChem CID 120748136) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
PubChem CID120748136
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)ccc1OCC(C)C
InChIInChI=1S/C22H28N2O3/c1-15(2)14-27-20-10-9-17(11-21(20)26-3)22(25)24-12-18(19(23)13-24)16-7-5-4-6-8-16/h4-11,15,18-19H,12-14,23H2,1-3H3/t18-,19+/m0/s1
InChIKeyIQNMOIKZMUKHNL-RBUKOAKNSA-N
XLogP3.30
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone with MolForge

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120743780
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 120748052
(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone
CID 169493689
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
4-[3-methoxy-4-(2-methylpropoxy)benzoyl]morpholine-2-carboxylic acid
CID 119357851
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120746928
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120748899
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
CID 120747556
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride
CID 120747843
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120749697

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone (CID 120748136) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone is COc1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)ccc1OCC(C)C.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The InChIKey is IQNMOIKZMUKHNL-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15(2)14-27-20-10-9-17(11-21(20)26-3)22(25)24-12-18(19(23)13-24)16-7-5-4-6-8-16/h4-11,15,18-19H,12-14,23H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone has a molecular weight of 368.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 120748136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).