1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one

C18H26N2O2 — CID 101435614

IUPAC1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1/C(=N/c2ccccc2)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C18H26N2O2/c1-12(2)15-18(5,6)22-17(20(15)16(21)13(3)4)19-14-10-8-7-9-11-14/h7-13,15H,1-6H3/b19-17-/t15-/m0/s1
InChIKeyNQBMZYCAPVLROS-DXQAYGFFSA-N
MW302.42 g/mol
LogP3.99
Rot. Bonds3

About 1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one

1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one (PubChem CID 101435614) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one
PubChem CID101435614
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1/C(=N/c2ccccc2)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C18H26N2O2/c1-12(2)15-18(5,6)22-17(20(15)16(21)13(3)4)19-14-10-8-7-9-11-14/h7-13,15H,1-6H3/b19-17-/t15-/m0/s1
InChIKeyNQBMZYCAPVLROS-DXQAYGFFSA-N
XLogP3.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpentan-1-one
CID 101435620
(3S)-1-[(4S)-5,5-dimethyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-methylsulfanyl-3-phenylpropan-1-one
CID 102206676
(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583463
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174
(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367508
(4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367509
benzyl 4-[(1S)-2-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 121438709
(4S)-3-[(2S,3S)-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-hydroxy-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583189
(4R)-5,5-diphenyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15854117
(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11188435
(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 6709063
5,5-diphenyl-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 5251096

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one (CID 101435614) is 1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one is CC(C)C(=O)N1/C(=N/c2ccccc2)OC(C)(C)[C@@H]1C(C)C.
What is the InChIKey of 1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one?
The InChIKey is NQBMZYCAPVLROS-DXQAYGFFSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12(2)15-18(5,6)22-17(20(15)16(21)13(3)4)19-14-10-8-7-9-11-14/h7-13,15H,1-6H3/b19-17-/t15-/m0/s1.
What are the key properties of 1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one?
1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one has a molecular weight of 302.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-5,5-dimethyl-2-phenylimino-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 101435614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).