benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate

C29H31FN2O5 — CID 59335323

IUPACbenzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCNC(=O)[C@]1(COC)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C29H31FN2O5/c1-31-27(33)29(20-35-2)17-16-26(32(29)28(34)37-18-21-8-4-3-5-9-21)22-12-14-24(15-13-22)36-19-23-10-6-7-11-25(23)30/h3-15,26H,16-20H2,1-2H3,(H,31,33)/t26-,29-/m1/s1
InChIKeyDXZQHLOYCVHCTC-GGXMVOPNSA-N
MW506.57 g/mol
LogP5.01
Rot. Bonds9

About benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate

benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 59335323) has the molecular formula C29H31FN2O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID59335323
Molecular FormulaC29H31FN2O5
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC Namebenzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCNC(=O)[C@]1(COC)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C29H31FN2O5/c1-31-27(33)29(20-35-2)17-16-26(32(29)28(34)37-18-21-8-4-3-5-9-21)22-12-14-24(15-13-22)36-19-23-10-6-7-11-25(23)30/h3-15,26H,16-20H2,1-2H3,(H,31,33)/t26-,29-/m1/s1
InChIKeyDXZQHLOYCVHCTC-GGXMVOPNSA-N
XLogP5.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate (CID 59335323) is benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate is CNC(=O)[C@]1(COC)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is DXZQHLOYCVHCTC-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H31FN2O5/c1-31-27(33)29(20-35-2)17-16-26(32(29)28(34)37-18-21-8-4-3-5-9-21)22-12-14-24(15-13-22)36-19-23-10-6-7-11-25(23)30/h3-15,26H,16-20H2,1-2H3,(H,31,33)/t26-,29-/m1/s1.
What are the key properties of benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate?
benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-2-(methylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59335323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).