[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate

C13H22ClNO3 — CID 135053689

IUPAC[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate
SMILESCC(=O)OCC(C)(CCl)C1=N[C@H](C(C)(C)C)CO1
InChIInChI=1S/C13H22ClNO3/c1-9(16)18-8-13(5,7-14)11-15-10(6-17-11)12(2,3)4/h10H,6-8H2,1-5H3/t10-,13?/m0/s1
InChIKeyHGODQXINFSJMQS-NKUHCKNESA-N
MW275.78 g/mol
LogP2.64
Rot. Bonds4

About [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate

[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate (PubChem CID 135053689) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate
PubChem CID135053689
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate
SMILESCC(=O)OCC(C)(CCl)C1=N[C@H](C(C)(C)C)CO1
InChIInChI=1S/C13H22ClNO3/c1-9(16)18-8-13(5,7-14)11-15-10(6-17-11)12(2,3)4/h10H,6-8H2,1-5H3/t10-,13?/m0/s1
InChIKeyHGODQXINFSJMQS-NKUHCKNESA-N
XLogP2.64
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate?
The IUPAC name of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate (CID 135053689) is [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate.
What is the SMILES notation for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate?
The canonical SMILES for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate is CC(=O)OCC(C)(CCl)C1=N[C@H](C(C)(C)C)CO1.
What is the InChIKey of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate?
The InChIKey is HGODQXINFSJMQS-NKUHCKNESA-N. The full InChI is InChI=1S/C13H22ClNO3/c1-9(16)18-8-13(5,7-14)11-15-10(6-17-11)12(2,3)4/h10H,6-8H2,1-5H3/t10-,13?/m0/s1.
What are the key properties of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate?
[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate has a molecular weight of 275.78 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate is sourced from PubChem (CID 135053689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).