1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C30H35NO3 — CID 101142781

IUPAC1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35NO3/c1-30(2,3)29(32)31-20-27(33-21-23-13-7-4-8-14-23)19-26(31)22-34-28(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-28H,19-22H2,1-3H3/t26-,27+/m0/s1
InChIKeyKYPDENVEXGIXCF-RRPNLBNLSA-N
MW457.61 g/mol
LogP6.03
Rot. Bonds8

About 1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 101142781) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID101142781
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35NO3/c1-30(2,3)29(32)31-20-27(33-21-23-13-7-4-8-14-23)19-26(31)22-34-28(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-28H,19-22H2,1-3H3/t26-,27+/m0/s1
InChIKeyKYPDENVEXGIXCF-RRPNLBNLSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 101142781) is 1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1COC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KYPDENVEXGIXCF-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H35NO3/c1-30(2,3)29(32)31-20-27(33-21-23-13-7-4-8-14-23)19-26(31)22-34-28(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-28H,19-22H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 457.61 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 101142781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).