(2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate

C34H42FNO6Si — CID 87114878

IUPAC(2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[C@]1(CO[Si](C)(C)C(C)(C)C)CC[C@H](c2ccc(OCc3ccccc3F)cc2)[N+]1(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C34H42FNO6Si/c1-33(2,3)43(5,6)42-24-34(31(37)40-4)21-20-30(36(34,32(38)39)22-25-12-8-7-9-13-25)26-16-18-28(19-17-26)41-23-27-14-10-11-15-29(27)35/h7-19,30H,20-24H2,1-6H3/t30-,34-,36?/m1/s1
InChIKeyDNGSLTAJMGJLJF-WFYANKAFSA-N
MW607.80 g/mol
LogP6.53
Rot. Bonds10

About (2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate

(2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate (PubChem CID 87114878) has the molecular formula C34H42FNO6Si and a molecular weight of 607.80 g/mol. Its IUPAC name is (2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate
PubChem CID87114878
Molecular FormulaC34H42FNO6Si
Molecular Weight607.80 g/mol
Exact Mass607.28
IUPAC Name(2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[C@]1(CO[Si](C)(C)C(C)(C)C)CC[C@H](c2ccc(OCc3ccccc3F)cc2)[N+]1(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C34H42FNO6Si/c1-33(2,3)43(5,6)42-24-34(31(37)40-4)21-20-30(36(34,32(38)39)22-25-12-8-7-9-13-25)26-16-18-28(19-17-26)41-23-27-14-10-11-15-29(27)35/h7-19,30H,20-24H2,1-6H3/t30-,34-,36?/m1/s1
InChIKeyDNGSLTAJMGJLJF-WFYANKAFSA-N
XLogP6.53
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate (CID 87114878) is (2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate is COC(=O)[C@]1(CO[Si](C)(C)C(C)(C)C)CC[C@H](c2ccc(OCc3ccccc3F)cc2)[N+]1(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is DNGSLTAJMGJLJF-WFYANKAFSA-N. The full InChI is InChI=1S/C34H42FNO6Si/c1-33(2,3)43(5,6)42-24-34(31(37)40-4)21-20-30(36(34,32(38)39)22-25-12-8-7-9-13-25)26-16-18-28(19-17-26)41-23-27-14-10-11-15-29(27)35/h7-19,30H,20-24H2,1-6H3/t30-,34-,36?/m1/s1.
What are the key properties of (2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate?
(2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 607.80 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 87114878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).