1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate

C24H28N4O4 — CID 177365257

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)C[C@@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28N4O4/c1-23(2,3)32-22(30)28-16-20(26-27-25)15-24(28,21(29)31-4)14-17-9-8-12-19(13-17)18-10-6-5-7-11-18/h5-13,20H,14-16H2,1-4H3/t20-,24+/m1/s1
InChIKeyFMBROLNFYNBYEQ-YKSBVNFPSA-N
MW436.51 g/mol
LogP5.13
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 177365257) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID177365257
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)C[C@@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28N4O4/c1-23(2,3)32-22(30)28-16-20(26-27-25)15-24(28,21(29)31-4)14-17-9-8-12-19(13-17)18-10-6-5-7-11-18/h5-13,20H,14-16H2,1-4H3/t20-,24+/m1/s1
InChIKeyFMBROLNFYNBYEQ-YKSBVNFPSA-N
XLogP5.13
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 177365282
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate
CID 139415639
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 140530826
2-O-benzyl 1-O-tert-butyl 4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 172795903
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 155755429
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 11394792
1-O-tert-butyl 2-O-methyl 2-(phenylmethoxymethyl)-4-trimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 174039853
(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 67034148
1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate
CID 177365305
(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 11152265

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate (CID 177365257) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)C[C@@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is FMBROLNFYNBYEQ-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-23(2,3)32-22(30)28-16-20(26-27-25)15-24(28,21(29)31-4)14-17-9-8-12-19(13-17)18-10-6-5-7-11-18/h5-13,20H,14-16H2,1-4H3/t20-,24+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 436.51 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177365257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).