methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate

C32H32N2O3 — CID 68909865

IUPACmethyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](CN[C@H](C)c3cccc4ccccc34)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C32H32N2O3/c1-22(28-14-8-12-23-11-6-7-13-29(23)28)33-19-27-20-34(21-30(27)24-9-4-3-5-10-24)31(35)25-15-17-26(18-16-25)32(36)37-2/h3-18,22,27,30,33H,19-21H2,1-2H3/t22-,27+,30-/m1/s1
InChIKeyYPTCBALYUOPKLW-GJPZQIGFSA-N
MW492.62 g/mol
LogP5.83
Rot. Bonds7

About methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate

methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate (PubChem CID 68909865) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate
PubChem CID68909865
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Namemethyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](CN[C@H](C)c3cccc4ccccc34)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C32H32N2O3/c1-22(28-14-8-12-23-11-6-7-13-29(23)28)33-19-27-20-34(21-30(27)24-9-4-3-5-10-24)31(35)25-15-17-26(18-16-25)32(36)37-2/h3-18,22,27,30,33H,19-21H2,1-2H3/t22-,27+,30-/m1/s1
InChIKeyYPTCBALYUOPKLW-GJPZQIGFSA-N
XLogP5.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate (CID 68909865) is methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2C[C@H](CN[C@H](C)c3cccc4ccccc34)[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate?
The InChIKey is YPTCBALYUOPKLW-GJPZQIGFSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-22(28-14-8-12-23-11-6-7-13-29(23)28)33-19-27-20-34(21-30(27)24-9-4-3-5-10-24)31(35)25-15-17-26(18-16-25)32(36)37-2/h3-18,22,27,30,33H,19-21H2,1-2H3/t22-,27+,30-/m1/s1.
What are the key properties of methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate?
methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate has a molecular weight of 492.62 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 68909865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).