methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate

C14H15IN2O2 — CID 71614174

IUPACmethyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](I)CN1[C@H](C#N)c1ccccc1
InChIInChI=1S/C14H15IN2O2/c1-19-14(18)12-7-11(15)9-17(12)13(8-16)10-5-3-2-4-6-10/h2-6,11-13H,7,9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyZCTBETGSZMCRLA-RWMBFGLXSA-N
MW370.19 g/mol
LogP2.30
Rot. Bonds3

About methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate (PubChem CID 71614174) has the molecular formula C14H15IN2O2 and a molecular weight of 370.19 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate
PubChem CID71614174
Molecular FormulaC14H15IN2O2
Molecular Weight370.19 g/mol
Exact Mass370.02
IUPAC Namemethyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](I)CN1[C@H](C#N)c1ccccc1
InChIInChI=1S/C14H15IN2O2/c1-19-14(18)12-7-11(15)9-17(12)13(8-16)10-5-3-2-4-6-10/h2-6,11-13H,7,9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyZCTBETGSZMCRLA-RWMBFGLXSA-N
XLogP2.30
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate (CID 71614174) is methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](I)CN1[C@H](C#N)c1ccccc1.
What is the InChIKey of methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate?
The InChIKey is ZCTBETGSZMCRLA-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H15IN2O2/c1-19-14(18)12-7-11(15)9-17(12)13(8-16)10-5-3-2-4-6-10/h2-6,11-13H,7,9H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate has a molecular weight of 370.19 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate is sourced from PubChem (CID 71614174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).