2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid

C13H21FN2O5 — CID 70077980

IUPAC2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](CF)N(CC(=O)O)C1=O
InChIInChI=1S/C13H21FN2O5/c1-13(2,3)21-12(20)15-9-5-4-8(6-14)16(11(9)19)7-10(17)18/h8-9H,4-7H2,1-3H3,(H,15,20)(H,17,18)/t8-,9-/m0/s1
InChIKeyJIARZYUSHDMIOF-IUCAKERBSA-N
MW304.32 g/mol
LogP0.92
Rot. Bonds4

About 2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid

2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid (PubChem CID 70077980) has the molecular formula C13H21FN2O5 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid
PubChem CID70077980
Molecular FormulaC13H21FN2O5
Molecular Weight304.32 g/mol
Exact Mass304.14
IUPAC Name2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](CF)N(CC(=O)O)C1=O
InChIInChI=1S/C13H21FN2O5/c1-13(2,3)21-12(20)15-9-5-4-8(6-14)16(11(9)19)7-10(17)18/h8-9H,4-7H2,1-3H3,(H,15,20)(H,17,18)/t8-,9-/m0/s1
InChIKeyJIARZYUSHDMIOF-IUCAKERBSA-N
XLogP0.92
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid (CID 70077980) is 2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CF)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid?
The InChIKey is JIARZYUSHDMIOF-IUCAKERBSA-N. The full InChI is InChI=1S/C13H21FN2O5/c1-13(2,3)21-12(20)15-9-5-4-8(6-14)16(11(9)19)7-10(17)18/h8-9H,4-7H2,1-3H3,(H,15,20)(H,17,18)/t8-,9-/m0/s1.
What are the key properties of 2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid?
2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid has a molecular weight of 304.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S)-6-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid is sourced from PubChem (CID 70077980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).