methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C16H16N2O6 — CID 101230196

IUPACmethyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccc(C3=N[C@H](C(=O)OC)CO3)cc2)=N1
InChIInChI=1S/C16H16N2O6/c1-21-15(19)11-7-23-13(17-11)9-3-5-10(6-4-9)14-18-12(8-24-14)16(20)22-2/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyJDOVCBUYKYNHOK-RYUDHWBXSA-N
MW332.31 g/mol
LogP0.32
Rot. Bonds4

About methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 101230196) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID101230196
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namemethyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccc(C3=N[C@H](C(=O)OC)CO3)cc2)=N1
InChIInChI=1S/C16H16N2O6/c1-21-15(19)11-7-23-13(17-11)9-3-5-10(6-4-9)14-18-12(8-24-14)16(20)22-2/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyJDOVCBUYKYNHOK-RYUDHWBXSA-N
XLogP0.32
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 101230196) is methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC(c2ccc(C3=N[C@H](C(=O)OC)CO3)cc2)=N1.
What is the InChIKey of methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is JDOVCBUYKYNHOK-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-21-15(19)11-7-23-13(17-11)9-3-5-10(6-4-9)14-18-12(8-24-14)16(20)22-2/h3-6,11-12H,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[4-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 101230196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).