(2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine

C7H14IN — CID 134386968

IUPAC(2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine
SMILESCC[C@@H]1NC[C@@H](I)[C@H]1C
InChIInChI=1S/C7H14IN/c1-3-7-5(2)6(8)4-9-7/h5-7,9H,3-4H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyYRBJMCBZEIOXAW-QYNIQEEDSA-N
MW239.10 g/mol
LogP1.81
Rot. Bonds1

About (2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine

(2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine (PubChem CID 134386968) has the molecular formula C7H14IN and a molecular weight of 239.10 g/mol. Its IUPAC name is (2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine.

Molecular Properties

Compound Name(2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine
PubChem CID134386968
Molecular FormulaC7H14IN
Molecular Weight239.10 g/mol
Exact Mass239.02
IUPAC Name(2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine
SMILESCC[C@@H]1NC[C@@H](I)[C@H]1C
InChIInChI=1S/C7H14IN/c1-3-7-5(2)6(8)4-9-7/h5-7,9H,3-4H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyYRBJMCBZEIOXAW-QYNIQEEDSA-N
XLogP1.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine?
The IUPAC name of (2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine (CID 134386968) is (2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine.
What is the SMILES notation for (2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine?
The canonical SMILES for (2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine is CC[C@@H]1NC[C@@H](I)[C@H]1C.
What is the InChIKey of (2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine?
The InChIKey is YRBJMCBZEIOXAW-QYNIQEEDSA-N. The full InChI is InChI=1S/C7H14IN/c1-3-7-5(2)6(8)4-9-7/h5-7,9H,3-4H2,1-2H3/t5-,6-,7+/m1/s1.
What are the key properties of (2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine?
(2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine has a molecular weight of 239.10 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine is sourced from PubChem (CID 134386968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).