(2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one

C27H32N2O2 — CID 86287682

IUPAC(2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCNC[C@H](c1ccc2ccccc2c1)[C@H](O[C@H](C)C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C27H32N2O2/c1-20(27(30)29-16-8-9-17-29)31-26(22-11-4-3-5-12-22)25(19-28-2)24-15-14-21-10-6-7-13-23(21)18-24/h3-7,10-15,18,20,25-26,28H,8-9,16-17,19H2,1-2H3/t20-,25-,26-/m1/s1
InChIKeyTYNRYYXIBPZZPQ-LIKDZFNVSA-N
MW416.57 g/mol
LogP4.91
Rot. Bonds8

About (2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 86287682) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID86287682
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name(2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCNC[C@H](c1ccc2ccccc2c1)[C@H](O[C@H](C)C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C27H32N2O2/c1-20(27(30)29-16-8-9-17-29)31-26(22-11-4-3-5-12-22)25(19-28-2)24-15-14-21-10-6-7-13-23(21)18-24/h3-7,10-15,18,20,25-26,28H,8-9,16-17,19H2,1-2H3/t20-,25-,26-/m1/s1
InChIKeyTYNRYYXIBPZZPQ-LIKDZFNVSA-N
XLogP4.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one (CID 86287682) is (2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one is CNC[C@H](c1ccc2ccccc2c1)[C@H](O[C@H](C)C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of (2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is TYNRYYXIBPZZPQ-LIKDZFNVSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-20(27(30)29-16-8-9-17-29)31-26(22-11-4-3-5-12-22)25(19-28-2)24-15-14-21-10-6-7-13-23(21)18-24/h3-7,10-15,18,20,25-26,28H,8-9,16-17,19H2,1-2H3/t20-,25-,26-/m1/s1.
What are the key properties of (2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 416.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 86287682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).