(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one

C42H47Cl3N6O9Si — CID 158926014

IUPAC(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2C(C)O[Si](C)(C)C)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2[C@@H](C)O)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2[C@H](C)O)cc1Cl
InChIInChI=1S/C16H21ClN2O3Si.2C13H13ClN2O3/c1-10-15(11(2)22-23(4,5)6)19(16(20)21-10)12-7-8-14(18-3)13(17)9-12;2*1-7(17)12-8(2)19-13(18)16(12)9-4-5-11(15-3)10(14)6-9/h7-11,15H,1-2,4-6H3;2*4-8,12,17H,1-2H3/t10-,11?,15+;7-,8+,12+;7-,8-,12-/m010/s1
InChIKeyJILIUHABEFDOAP-ZKRBPEEGSA-N
MW914.32 g/mol
LogP10.82
Rot. Bonds8

About (4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one

(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one (PubChem CID 158926014) has the molecular formula C42H47Cl3N6O9Si and a molecular weight of 914.32 g/mol. Its IUPAC name is (4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one
PubChem CID158926014
Molecular FormulaC42H47Cl3N6O9Si
Molecular Weight914.32 g/mol
Exact Mass912.22
IUPAC Name(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2C(C)O[Si](C)(C)C)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2[C@@H](C)O)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2[C@H](C)O)cc1Cl
InChIInChI=1S/C16H21ClN2O3Si.2C13H13ClN2O3/c1-10-15(11(2)22-23(4,5)6)19(16(20)21-10)12-7-8-14(18-3)13(17)9-12;2*1-7(17)12-8(2)19-13(18)16(12)9-4-5-11(15-3)10(14)6-9/h7-11,15H,1-2,4-6H3;2*4-8,12,17H,1-2H3/t10-,11?,15+;7-,8+,12+;7-,8-,12-/m010/s1
InChIKeyJILIUHABEFDOAP-ZKRBPEEGSA-N
XLogP10.82
TPSA151.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.32
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one (CID 158926014) is (4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one is [C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2C(C)O[Si](C)(C)C)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2[C@@H](C)O)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)O[C@@H](C)[C@@H]2[C@H](C)O)cc1Cl.
What is the InChIKey of (4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one?
The InChIKey is JILIUHABEFDOAP-ZKRBPEEGSA-N. The full InChI is InChI=1S/C16H21ClN2O3Si.2C13H13ClN2O3/c1-10-15(11(2)22-23(4,5)6)19(16(20)21-10)12-7-8-14(18-3)13(17)9-12;2*1-7(17)12-8(2)19-13(18)16(12)9-4-5-11(15-3)10(14)6-9/h7-11,15H,1-2,4-6H3;2*4-8,12,17H,1-2H3/t10-,11?,15+;7-,8+,12+;7-,8-,12-/m010/s1.
What are the key properties of (4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one?
(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one has a molecular weight of 914.32 g/mol, XLogP of 10.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1S)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4S,5S)-3-(3-chloro-4-isocyanophenyl)-4-[(1R)-1-hydroxyethyl]-5-methyl-1,3-oxazolidin-2-one;(4R,5S)-3-(3-chloro-4-isocyanophenyl)-5-methyl-4-(1-trimethylsilyloxyethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 158926014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).