(3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine

C21H27NOSe — CID 134983817

IUPAC(3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine
SMILESCCC(C)(CC)N1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H27NOSe/c1-4-21(3,5-2)22-20(17-12-8-6-9-13-17)19(16-23-22)24-18-14-10-7-11-15-18/h6-15,19-20H,4-5,16H2,1-3H3/t19-,20+/m1/s1
InChIKeyCBZLKMVJGLUBCD-UXHICEINSA-N
MW388.41 g/mol
LogP4.37
Rot. Bonds6

About (3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine

(3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine (PubChem CID 134983817) has the molecular formula C21H27NOSe and a molecular weight of 388.41 g/mol. Its IUPAC name is (3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine
PubChem CID134983817
Molecular FormulaC21H27NOSe
Molecular Weight388.41 g/mol
Exact Mass389.13
IUPAC Name(3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine
SMILESCCC(C)(CC)N1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H27NOSe/c1-4-21(3,5-2)22-20(17-12-8-6-9-13-17)19(16-23-22)24-18-14-10-7-11-15-18/h6-15,19-20H,4-5,16H2,1-3H3/t19-,20+/m1/s1
InChIKeyCBZLKMVJGLUBCD-UXHICEINSA-N
XLogP4.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R)-2,6-diphenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 704394
2-Methyl-2,6-diphenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 4367643
2,6-Diphenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 2729795
(3R,5S)-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine
CID 15151212
4-(Difluoromethylidene)-2-methyl-3-phenyl-1,2-oxazolidine
CID 13582988
(3R,4S)-2-methyl-3-phenyl-4-(trifluoromethyl)-1,2-oxazolidine
CID 15151214
(3S,5S)-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine
CID 101639521
(3r,5s)-5-Iodomethyl-2-methyl-3-phenyl-isoxazolidine
CID 11141200
(3R,5S)-2-tert-Butyl-5-iodomethyl-3-phenyl-isoxazolidine
CID 21582106
(3R,5R)-5-(iodomethyl)-2-methyl-3-phenyl-1,2-oxazolidine
CID 5323941
(3R,5R)-2-methyl-3-phenyl-5-prop-2-enyl-1,2-oxazolidine
CID 10420426
(3S,4S)-2-ethyl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 10903692

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
The IUPAC name of (3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine (CID 134983817) is (3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine.
What is the SMILES notation for (3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
The canonical SMILES for (3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine is CCC(C)(CC)N1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
The InChIKey is CBZLKMVJGLUBCD-UXHICEINSA-N. The full InChI is InChI=1S/C21H27NOSe/c1-4-21(3,5-2)22-20(17-12-8-6-9-13-17)19(16-23-22)24-18-14-10-7-11-15-18/h6-15,19-20H,4-5,16H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
(3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine has a molecular weight of 388.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine is sourced from PubChem (CID 134983817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).