methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate

C14H17IN4O2 — CID 70690666

IUPACmethyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate
SMILESCOC(=O)[C@H](c1ccc(N=[N+]=[N-])c(I)c1)[C@H]1CCCCN1
InChIInChI=1S/C14H17IN4O2/c1-21-14(20)13(12-4-2-3-7-17-12)9-5-6-11(18-19-16)10(15)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13-/m1/s1
InChIKeyTWLFJVAENFTGAE-CHWSQXEVSA-N
MW400.22 g/mol
LogP3.63
Rot. Bonds4

About methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate

methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate (PubChem CID 70690666) has the molecular formula C14H17IN4O2 and a molecular weight of 400.22 g/mol. Its IUPAC name is methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate
PubChem CID70690666
Molecular FormulaC14H17IN4O2
Molecular Weight400.22 g/mol
Exact Mass400.04
IUPAC Namemethyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate
SMILESCOC(=O)[C@H](c1ccc(N=[N+]=[N-])c(I)c1)[C@H]1CCCCN1
InChIInChI=1S/C14H17IN4O2/c1-21-14(20)13(12-4-2-3-7-17-12)9-5-6-11(18-19-16)10(15)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13-/m1/s1
InChIKeyTWLFJVAENFTGAE-CHWSQXEVSA-N
XLogP3.63
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate?
The IUPAC name of methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate (CID 70690666) is methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate.
What is the SMILES notation for methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate?
The canonical SMILES for methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate is COC(=O)[C@H](c1ccc(N=[N+]=[N-])c(I)c1)[C@H]1CCCCN1.
What is the InChIKey of methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate?
The InChIKey is TWLFJVAENFTGAE-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H17IN4O2/c1-21-14(20)13(12-4-2-3-7-17-12)9-5-6-11(18-19-16)10(15)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13-/m1/s1.
What are the key properties of methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate?
methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate has a molecular weight of 400.22 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-azido-3-iodophenyl)-2-[(2R)-piperidin-2-yl]acetate is sourced from PubChem (CID 70690666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).