[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate

C16H16FNO4 — CID 97215614

IUPAC[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
SMILESCC(C)c1ocnc1C(=O)OC[C@@H]1Cc2cc(F)ccc2O1
InChIInChI=1S/C16H16FNO4/c1-9(2)15-14(18-8-21-15)16(19)20-7-12-6-10-5-11(17)3-4-13(10)22-12/h3-5,8-9,12H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyIRMDEYAWYYPHDH-LBPRGKRZSA-N
MW305.31 g/mol
LogP3.10
Rot. Bonds4

About [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate

[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate (PubChem CID 97215614) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
PubChem CID97215614
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Name[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
SMILESCC(C)c1ocnc1C(=O)OC[C@@H]1Cc2cc(F)ccc2O1
InChIInChI=1S/C16H16FNO4/c1-9(2)15-14(18-8-21-15)16(19)20-7-12-6-10-5-11(17)3-4-13(10)22-12/h3-5,8-9,12H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyIRMDEYAWYYPHDH-LBPRGKRZSA-N
XLogP3.10
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
The IUPAC name of [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate (CID 97215614) is [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
The canonical SMILES for [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate is CC(C)c1ocnc1C(=O)OC[C@@H]1Cc2cc(F)ccc2O1.
What is the InChIKey of [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
The InChIKey is IRMDEYAWYYPHDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-9(2)15-14(18-8-21-15)16(19)20-7-12-6-10-5-11(17)3-4-13(10)22-12/h3-5,8-9,12H,6-7H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 97215614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).