1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate

C26H30N2O5 — CID 59468910

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(CC#N)CC[C@H](c2cccc(OCc3ccccc3)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H30N2O5/c1-25(2,3)33-24(30)28-22(13-14-26(28,15-16-27)23(29)31-4)20-11-8-12-21(17-20)32-18-19-9-6-5-7-10-19/h5-12,17,22H,13-15,18H2,1-4H3/t22-,26-/m1/s1
InChIKeyUVHVKQPAONVYHN-ATIYNZHBSA-N
MW450.54 g/mol
LogP5.16
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 59468910) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID59468910
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(CC#N)CC[C@H](c2cccc(OCc3ccccc3)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H30N2O5/c1-25(2,3)33-24(30)28-22(13-14-26(28,15-16-27)23(29)31-4)20-11-8-12-21(17-20)32-18-19-9-6-5-7-10-19/h5-12,17,22H,13-15,18H2,1-4H3/t22-,26-/m1/s1
InChIKeyUVHVKQPAONVYHN-ATIYNZHBSA-N
XLogP5.16
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate
CID 138726277
(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59468906
1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
CID 90830067
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate
CID 138481049
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate (CID 59468910) is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(CC#N)CC[C@H](c2cccc(OCc3ccccc3)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is UVHVKQPAONVYHN-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-25(2,3)33-24(30)28-22(13-14-26(28,15-16-27)23(29)31-4)20-11-8-12-21(17-20)32-18-19-9-6-5-7-10-19/h5-12,17,22H,13-15,18H2,1-4H3/t22-,26-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59468910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).