(4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole

C11H19ClINO — CID 101382779

IUPAC(4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
SMILESCC(CCl)(CI)C1=N[C@@H](C(C)(C)C)CO1
InChIInChI=1S/C11H19ClINO/c1-10(2,3)8-5-15-9(14-8)11(4,6-12)7-13/h8H,5-7H2,1-4H3/t8-,11?/m1/s1
InChIKeyIHJYPAYZQUYYRL-RZZZFEHKSA-N
MW343.64 g/mol
LogP3.51
Rot. Bonds3

About (4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 101382779) has the molecular formula C11H19ClINO and a molecular weight of 343.64 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
PubChem CID101382779
Molecular FormulaC11H19ClINO
Molecular Weight343.64 g/mol
Exact Mass343.02
IUPAC Name(4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
SMILESCC(CCl)(CI)C1=N[C@@H](C(C)(C)C)CO1
InChIInChI=1S/C11H19ClINO/c1-10(2,3)8-5-15-9(14-8)11(4,6-12)7-13/h8H,5-7H2,1-4H3/t8-,11?/m1/s1
InChIKeyIHJYPAYZQUYYRL-RZZZFEHKSA-N
XLogP3.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.64
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole (CID 101382779) is (4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole is CC(CCl)(CI)C1=N[C@@H](C(C)(C)C)CO1.
What is the InChIKey of (4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is IHJYPAYZQUYYRL-RZZZFEHKSA-N. The full InChI is InChI=1S/C11H19ClINO/c1-10(2,3)8-5-15-9(14-8)11(4,6-12)7-13/h8H,5-7H2,1-4H3/t8-,11?/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 343.64 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101382779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).