[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate

C22H31NO4 — CID 11003259

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1CN([C@H](C)c2ccccc2)C(=O)O1
InChIInChI=1S/C22H31NO4/c1-14(2)18-11-10-15(3)12-19(18)26-21(24)20-13-23(22(25)27-20)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19-,20-/m1/s1
InChIKeyPINAVYNLUGDMEN-SCQOQHIRSA-N
MW373.49 g/mol
LogP4.57
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate (PubChem CID 11003259) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate
PubChem CID11003259
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1CN([C@H](C)c2ccccc2)C(=O)O1
InChIInChI=1S/C22H31NO4/c1-14(2)18-11-10-15(3)12-19(18)26-21(24)20-13-23(22(25)27-20)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19-,20-/m1/s1
InChIKeyPINAVYNLUGDMEN-SCQOQHIRSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate (CID 11003259) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1CN([C@H](C)c2ccccc2)C(=O)O1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate?
The InChIKey is PINAVYNLUGDMEN-SCQOQHIRSA-N. The full InChI is InChI=1S/C22H31NO4/c1-14(2)18-11-10-15(3)12-19(18)26-21(24)20-13-23(22(25)27-20)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19-,20-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 11003259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).