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

C23H30N2O3 — CID 120743780

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)ccc1OCC(C)C
InChIInChI=1S/C23H30N2O3/c1-16(2)15-28-21-10-9-18(11-22(21)27-3)23(26)25-13-19(12-24)20(14-25)17-7-5-4-6-8-17/h4-11,16,19-20H,12-15,24H2,1-3H3/t19-,20+/m1/s1
InChIKeyXNJVBUAPJJIOPB-UXHICEINSA-N
MW382.50 g/mol
LogP3.54
Rot. Bonds7

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone (PubChem CID 120743780) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
PubChem CID120743780
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)ccc1OCC(C)C
InChIInChI=1S/C23H30N2O3/c1-16(2)15-28-21-10-9-18(11-22(21)27-3)23(26)25-13-19(12-24)20(14-25)17-7-5-4-6-8-17/h4-11,16,19-20H,12-15,24H2,1-3H3/t19-,20+/m1/s1
InChIKeyXNJVBUAPJJIOPB-UXHICEINSA-N
XLogP3.54
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120748136
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120743157
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 120742608
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone
CID 120743458
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone;hydrochloride
CID 120743457
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 120744156
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride
CID 120742688
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one
CID 120744032

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone (CID 120743780) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone is COc1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)ccc1OCC(C)C.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The InChIKey is XNJVBUAPJJIOPB-UXHICEINSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16(2)15-28-21-10-9-18(11-22(21)27-3)23(26)25-13-19(12-24)20(14-25)17-7-5-4-6-8-17/h4-11,16,19-20H,12-15,24H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone has a molecular weight of 382.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 120743780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).