[(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate

C28H31NO4 — CID 11201656

IUPAC[(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)CN2Cc2ccccc2)cc1
InChIInChI=1S/C28H31NO4/c1-21(30)33-28-26(17-22-13-15-25(31-2)16-14-22)29(18-23-9-5-3-6-10-23)19-27(28)32-20-24-11-7-4-8-12-24/h3-16,26-28H,17-20H2,1-2H3/t26-,27+,28+/m1/s1
InChIKeyKYROYGOUWCRVNY-PKTNWEFCSA-N
MW445.56 g/mol
LogP4.64
Rot. Bonds9

About [(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate

[(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate (PubChem CID 11201656) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is [(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate
PubChem CID11201656
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name[(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)CN2Cc2ccccc2)cc1
InChIInChI=1S/C28H31NO4/c1-21(30)33-28-26(17-22-13-15-25(31-2)16-14-22)29(18-23-9-5-3-6-10-23)19-27(28)32-20-24-11-7-4-8-12-24/h3-16,26-28H,17-20H2,1-2H3/t26-,27+,28+/m1/s1
InChIKeyKYROYGOUWCRVNY-PKTNWEFCSA-N
XLogP4.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate (CID 11201656) is [(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate is COc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)CN2Cc2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate?
The InChIKey is KYROYGOUWCRVNY-PKTNWEFCSA-N. The full InChI is InChI=1S/C28H31NO4/c1-21(30)33-28-26(17-22-13-15-25(31-2)16-14-22)29(18-23-9-5-3-6-10-23)19-27(28)32-20-24-11-7-4-8-12-24/h3-16,26-28H,17-20H2,1-2H3/t26-,27+,28+/m1/s1.
What are the key properties of [(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate?
[(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate has a molecular weight of 445.56 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-yl] acetate is sourced from PubChem (CID 11201656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).