1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride

C16H25ClN2O2 — CID 120741892

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
SMILESCOCC(C)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-12(11-20-2)16(19)18-9-14(8-17)15(10-18)13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11,17H2,1-2H3;1H/t12?,14-,15+;/m1./s1
InChIKeyFXPWSDKVTDYSRG-ZLADKUJESA-N
MW312.84 g/mol
LogP1.89
Rot. Bonds5

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride (PubChem CID 120741892) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
PubChem CID120741892
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
SMILESCOCC(C)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-12(11-20-2)16(19)18-9-14(8-17)15(10-18)13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11,17H2,1-2H3;1H/t12?,14-,15+;/m1./s1
InChIKeyFXPWSDKVTDYSRG-ZLADKUJESA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride with MolForge

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
CID 120745319
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one
CID 120743124
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-cyclopentyl-2-methylpropan-1-one;hydrochloride
CID 120745120
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 120742355
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one
CID 120744032
1-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 120742180
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 120741850
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[ethyl(methyl)amino]-2-phenylethanone
CID 120742291
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 120742989

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride (CID 120741892) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride is COCC(C)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride?
The InChIKey is FXPWSDKVTDYSRG-ZLADKUJESA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-12(11-20-2)16(19)18-9-14(8-17)15(10-18)13-6-4-3-5-7-13;/h3-7,12,14-15H,8-11,17H2,1-2H3;1H/t12?,14-,15+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 120741892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).