1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol

C16H22ClNO3 — CID 10805022

IUPAC1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol
SMILESCOC[C@@H]1N=C(C(Cl)C(O)C(C)C)O[C@H]1c1ccccc1
InChIInChI=1S/C16H22ClNO3/c1-10(2)14(19)13(17)16-18-12(9-20-3)15(21-16)11-7-5-4-6-8-11/h4-8,10,12-15,19H,9H2,1-3H3/t12-,13?,14?,15-/m0/s1
InChIKeyARSWMYICOGQTSS-PPWQZUPISA-N
MW311.81 g/mol
LogP2.80
Rot. Bonds6

About 1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol

1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol (PubChem CID 10805022) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol
PubChem CID10805022
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol
SMILESCOC[C@@H]1N=C(C(Cl)C(O)C(C)C)O[C@H]1c1ccccc1
InChIInChI=1S/C16H22ClNO3/c1-10(2)14(19)13(17)16-18-12(9-20-3)15(21-16)11-7-5-4-6-8-11/h4-8,10,12-15,19H,9H2,1-3H3/t12-,13?,14?,15-/m0/s1
InChIKeyARSWMYICOGQTSS-PPWQZUPISA-N
XLogP2.80
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-2-[(2S)-hexan-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 134997019
N-[(2R)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propyl]benzenesulfonamide
CID 15319326
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(3-phenyloxiran-2-yl)-4,5-dihydro-1,3-oxazole
CID 101115518
N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide
CID 44631498
4-[4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,5-dimethyl-1,2-oxazole
CID 14715377
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-pyridin-3-yl-4,5-dihydro-1,3-oxazole
CID 10869276
(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11162788
4-(methoxymethyl)-2-[1-methyl-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-4,5-dihydro-1,3-oxazole
CID 19793861
(3Z)-3-[[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-1-amine
CID 101110180
(2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate
CID 163623507
N-[(Z)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-(4-methoxyphenyl)ethenyl]aniline
CID 10621723
4-methyl-5-phenyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 73120912

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol?
The IUPAC name of 1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol (CID 10805022) is 1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol.
What is the SMILES notation for 1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol?
The canonical SMILES for 1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol is COC[C@@H]1N=C(C(Cl)C(O)C(C)C)O[C@H]1c1ccccc1.
What is the InChIKey of 1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol?
The InChIKey is ARSWMYICOGQTSS-PPWQZUPISA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10(2)14(19)13(17)16-18-12(9-20-3)15(21-16)11-7-5-4-6-8-11/h4-8,10,12-15,19H,9H2,1-3H3/t12-,13?,14?,15-/m0/s1.
What are the key properties of 1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol?
1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol has a molecular weight of 311.81 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 10805022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).