2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid

C17H23FN4O6 — CID 118873242

IUPAC2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC1(CC(=O)O)CCN(c2cccnc2[N+](=O)[O-])CC1F
InChIInChI=1S/C17H23FN4O6/c1-16(2,3)28-15(25)20-17(9-13(23)24)6-8-21(10-12(17)18)11-5-4-7-19-14(11)22(26)27/h4-5,7,12H,6,8-10H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyJWUQBUTUNXRXAG-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.28
Rot. Bonds5

About 2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid

2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid (PubChem CID 118873242) has the molecular formula C17H23FN4O6 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
PubChem CID118873242
Molecular FormulaC17H23FN4O6
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC1(CC(=O)O)CCN(c2cccnc2[N+](=O)[O-])CC1F
InChIInChI=1S/C17H23FN4O6/c1-16(2,3)28-15(25)20-17(9-13(23)24)6-8-21(10-12(17)18)11-5-4-7-19-14(11)22(26)27/h4-5,7,12H,6,8-10H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyJWUQBUTUNXRXAG-UHFFFAOYSA-N
XLogP2.28
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid (CID 118873242) is 2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid is CC(C)(C)OC(=O)NC1(CC(=O)O)CCN(c2cccnc2[N+](=O)[O-])CC1F.
What is the InChIKey of 2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid?
The InChIKey is JWUQBUTUNXRXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O6/c1-16(2,3)28-15(25)20-17(9-13(23)24)6-8-21(10-12(17)18)11-5-4-7-19-14(11)22(26)27/h4-5,7,12H,6,8-10H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid?
2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid has a molecular weight of 398.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-nitro-3-pyridinyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 118873242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).