methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate

C16H20FNO4 — CID 66799181

IUPACmethyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)[C@H](NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-13-6-5-10-11(13)7-9(8-12(10)17)14(19)21-4/h7-8,13H,5-6H2,1-4H3,(H,18,20)/t13-/m1/s1
InChIKeyMBNFHJLWRODQRT-CYBMUJFWSA-N
MW309.34 g/mol
LogP3.12
Rot. Bonds2

About methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate

methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 66799181) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID66799181
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Namemethyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)[C@H](NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-13-6-5-10-11(13)7-9(8-12(10)17)14(19)21-4/h7-8,13H,5-6H2,1-4H3,(H,18,20)/t13-/m1/s1
InChIKeyMBNFHJLWRODQRT-CYBMUJFWSA-N
XLogP3.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate (CID 66799181) is methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1cc(F)c2c(c1)[C@H](NC(=O)OC(C)(C)C)CC2.
What is the InChIKey of methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is MBNFHJLWRODQRT-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-13-6-5-10-11(13)7-9(8-12(10)17)14(19)21-4/h7-8,13H,5-6H2,1-4H3,(H,18,20)/t13-/m1/s1.
What are the key properties of methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 66799181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).