(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid

C27H37NO5Si — CID 67972110

IUPAC(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)O)cc1
InChIInChI=1S/C27H37NO5Si/c1-27(2,3)34(5,6)33-24(20-10-8-7-9-11-20)23-17-16-22(28(23)26(30)31)18-19-12-14-21(15-13-19)25(29)32-4/h7-15,22-24H,16-18H2,1-6H3,(H,30,31)/t22-,23+,24+/m0/s1
InChIKeyGMQODTPBHSOUIF-RBZQAINGSA-N
MW483.68 g/mol
LogP6.29
Rot. Bonds7

About (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid

(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 67972110) has the molecular formula C27H37NO5Si and a molecular weight of 483.68 g/mol. Its IUPAC name is (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID67972110
Molecular FormulaC27H37NO5Si
Molecular Weight483.68 g/mol
Exact Mass483.24
IUPAC Name(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)O)cc1
InChIInChI=1S/C27H37NO5Si/c1-27(2,3)34(5,6)33-24(20-10-8-7-9-11-20)23-17-16-22(28(23)26(30)31)18-19-12-14-21(15-13-19)25(29)32-4/h7-15,22-24H,16-18H2,1-6H3,(H,30,31)/t22-,23+,24+/m0/s1
InChIKeyGMQODTPBHSOUIF-RBZQAINGSA-N
XLogP6.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid (CID 67972110) is (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid is COC(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)O)cc1.
What is the InChIKey of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GMQODTPBHSOUIF-RBZQAINGSA-N. The full InChI is InChI=1S/C27H37NO5Si/c1-27(2,3)34(5,6)33-24(20-10-8-7-9-11-20)23-17-16-22(28(23)26(30)31)18-19-12-14-21(15-13-19)25(29)32-4/h7-15,22-24H,16-18H2,1-6H3,(H,30,31)/t22-,23+,24+/m0/s1.
What are the key properties of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid?
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 483.68 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67972110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).