(4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole

C14H18ClNO — CID 58510227

IUPAC(4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(CCl)C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C14H18ClNO/c1-14(2,10-15)13-16-12(9-17-13)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyRUDQGZBKDGLATR-LBPRGKRZSA-N
MW251.76 g/mol
LogP3.29
Rot. Bonds4

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

(4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 58510227) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
PubChem CID58510227
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(CCl)C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C14H18ClNO/c1-14(2,10-15)13-16-12(9-17-13)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyRUDQGZBKDGLATR-LBPRGKRZSA-N
XLogP3.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4-methyl-4,5-dihydro-1,3-oxazole
CID 135082755
2-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl-diphenylphosphane
CID 170897725
(4S)-4-benzyl-2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4,5-dihydro-1,3-oxazole
CID 697622
(4S)-4-benzyl-2-[difluoro-(4-methoxyphenoxy)methyl]-4,5-dihydro-1,3-oxazole
CID 71698320
(4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 101074951
[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-trimethylsilane
CID 141438666
(4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
CID 11680136
(4S)-4-benzyl-2-(5-tert-butyl-1H-pyrazol-3-yl)-4,5-dihydro-1,3-oxazole
CID 100967036
2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)phenol
CID 136749627
(4S)-4-benzyl-2-[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-phenylmethyl]-4,5-dihydro-1,3-oxazole
CID 102183101
2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-6-tert-butylphenol
CID 135432223
(4S)-4-benzyl-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 149420801

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole (CID 58510227) is (4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole is CC(C)(CCl)C1=N[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of (4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is RUDQGZBKDGLATR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-14(2,10-15)13-16-12(9-17-13)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 251.76 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 58510227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).