[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

C14H19NO5S — CID 2793770

IUPAC[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN(C(C)C)C(=O)O2)cc1
InChIInChI=1S/C14H19NO5S/c1-10(2)15-8-12(20-14(15)16)9-19-21(17,18)13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyVSBCXARDKFKTHY-LBPRGKRZSA-N
MW313.38 g/mol
LogP1.93
Rot. Bonds5

About [(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 2793770) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is [(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID2793770
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN(C(C)C)C(=O)O2)cc1
InChIInChI=1S/C14H19NO5S/c1-10(2)15-8-12(20-14(15)16)9-19-21(17,18)13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyVSBCXARDKFKTHY-LBPRGKRZSA-N
XLogP1.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate
CID 57108020
(5-ethyl-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl 4-methylbenzenesulfonate
CID 87253932
[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 66553602
5-ethyl-3-propan-2-yl-1,3-oxazolidin-2-one
CID 45096024
[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 126495985
[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate
CID 59735294
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (CID 2793770) is [(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CN(C(C)C)C(=O)O2)cc1.
What is the InChIKey of [(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VSBCXARDKFKTHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(2)15-8-12(20-14(15)16)9-19-21(17,18)13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of [(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2793770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).