2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate

C18H19N5O4 — CID 140530826

IUPAC2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1C[C@H](N=[N+]=[N-])C[C@@]1(Cc1ccc(C#N)cc1)C(=O)OC
InChIInChI=1S/C18H19N5O4/c1-3-8-27-17(25)23-12-15(21-22-20)10-18(23,16(24)26-2)9-13-4-6-14(11-19)7-5-13/h3-7,15H,1,8-10,12H2,2H3/t15-,18+/m1/s1
InChIKeyXIGQVIZVGMBNNQ-QAPCUYQASA-N
MW369.38 g/mol
LogP2.72
Rot. Bonds6

About 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate

2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 140530826) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID140530826
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1C[C@H](N=[N+]=[N-])C[C@@]1(Cc1ccc(C#N)cc1)C(=O)OC
InChIInChI=1S/C18H19N5O4/c1-3-8-27-17(25)23-12-15(21-22-20)10-18(23,16(24)26-2)9-13-4-6-14(11-19)7-5-13/h3-7,15H,1,8-10,12H2,2H3/t15-,18+/m1/s1
InChIKeyXIGQVIZVGMBNNQ-QAPCUYQASA-N
XLogP2.72
TPSA128.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-cyanophenyl)methyl]-1-[2-(3,5-dichlorophenyl)acetyl]pyrrolidine-2-carboxylate
CID 69194834
(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 67034148
methyl (2S)-3-(4-cyanophenoxy)-2-methyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 70668096
(2R,4S)-4-azido-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 165495284
dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate
CID 102409976
N-methylmethanamine;4-prop-2-enylbenzonitrile
CID 142157746
methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 95637606
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503
ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 55739746
dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 139800512
4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide
CID 142272667
2-(4-cyanophenyl)-N-(1-ethylpiperidin-3-yl)acetamide
CID 62404425

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate (CID 140530826) is 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1C[C@H](N=[N+]=[N-])C[C@@]1(Cc1ccc(C#N)cc1)C(=O)OC.
What is the InChIKey of 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is XIGQVIZVGMBNNQ-QAPCUYQASA-N. The full InChI is InChI=1S/C18H19N5O4/c1-3-8-27-17(25)23-12-15(21-22-20)10-18(23,16(24)26-2)9-13-4-6-14(11-19)7-5-13/h3-7,15H,1,8-10,12H2,2H3/t15-,18+/m1/s1.
What are the key properties of 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-azido-2-[(4-cyanophenyl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140530826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).