tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate

C25H30N2O3 — CID 134314634

IUPACtert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCc1cccc([C@@H](c2ccc(C#N)cc2)[C@@H](O)[C@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H30N2O3/c1-17-7-5-8-20(15-17)22(19-12-10-18(16-26)11-13-19)23(28)21-9-6-14-27(21)24(29)30-25(2,3)4/h5,7-8,10-13,15,21-23,28H,6,9,14H2,1-4H3/t21-,22-,23+/m1/s1
InChIKeyCGUZJZZWARSFQK-ZLNRFVROSA-N
MW406.53 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 134314634) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate
PubChem CID134314634
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Nametert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCc1cccc([C@@H](c2ccc(C#N)cc2)[C@@H](O)[C@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H30N2O3/c1-17-7-5-8-20(15-17)22(19-12-10-18(16-26)11-13-19)23(28)21-9-6-14-27(21)24(29)30-25(2,3)4/h5,7-8,10-13,15,21-23,28H,6,9,14H2,1-4H3/t21-,22-,23+/m1/s1
InChIKeyCGUZJZZWARSFQK-ZLNRFVROSA-N
XLogP4.76
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134282138
tert-butyl (2R)-2-[(1S,2S)-2-(2-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134297889
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 147407217
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
CID 145006153
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate (CID 134314634) is tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate is Cc1cccc([C@@H](c2ccc(C#N)cc2)[C@@H](O)[C@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is CGUZJZZWARSFQK-ZLNRFVROSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-17-7-5-8-20(15-17)22(19-12-10-18(16-26)11-13-19)23(28)21-9-6-14-27(21)24(29)30-25(2,3)4/h5,7-8,10-13,15,21-23,28H,6,9,14H2,1-4H3/t21-,22-,23+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1R,2R)-2-(4-cyanophenyl)-1-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134314634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).