1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone

C17H24N2O3 — CID 120746141

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone
SMILESN[C@@H]1CN(C(=O)COC2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O3/c18-16-11-19(10-15(16)13-4-2-1-3-5-13)17(20)12-22-14-6-8-21-9-7-14/h1-5,14-16H,6-12,18H2/t15-,16+/m0/s1
InChIKeyAFCGDQWIQQLOIV-JKSUJKDBSA-N
MW304.39 g/mol
LogP1.14
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone (PubChem CID 120746141) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone
PubChem CID120746141
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone
SMILESN[C@@H]1CN(C(=O)COC2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O3/c18-16-11-19(10-15(16)13-4-2-1-3-5-13)17(20)12-22-14-6-8-21-9-7-14/h1-5,14-16H,6-12,18H2/t15-,16+/m0/s1
InChIKeyAFCGDQWIQQLOIV-JKSUJKDBSA-N
XLogP1.14
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
CID 120747939
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
CID 120750141
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
CID 120748544
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(oxolan-3-yl)propan-1-one;hydrochloride
CID 120748333
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 120746345
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
CID 120746836
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 120750346
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120743012
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone (CID 120746141) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone is N[C@@H]1CN(C(=O)COC2CCOCC2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone?
The InChIKey is AFCGDQWIQQLOIV-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H24N2O3/c18-16-11-19(10-15(16)13-4-2-1-3-5-13)17(20)12-22-14-6-8-21-9-7-14/h1-5,14-16H,6-12,18H2/t15-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone has a molecular weight of 304.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone is sourced from PubChem (CID 120746141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).