methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C17H22FNO4 — CID 66679491

IUPACmethyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)CCC(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-12-6-5-10-9-14(18)13(15(20)22-4)8-11(10)7-12/h8-9,12H,5-7H2,1-4H3,(H,19,21)
InChIKeyNRXBXOHMJIXHNH-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.99
Rot. Bonds2

About methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 66679491) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID66679491
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Namemethyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)CCC(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-12-6-5-10-9-14(18)13(15(20)22-4)8-11(10)7-12/h8-9,12H,5-7H2,1-4H3,(H,19,21)
InChIKeyNRXBXOHMJIXHNH-UHFFFAOYSA-N
XLogP2.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 66679491) is methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is COC(=O)c1cc2c(cc1F)CCC(NC(=O)OC(C)(C)C)C2.
What is the InChIKey of methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is NRXBXOHMJIXHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-12-6-5-10-9-14(18)13(15(20)22-4)8-11(10)7-12/h8-9,12H,5-7H2,1-4H3,(H,19,21).
What are the key properties of methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 66679491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).