(2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate

C15H20FNO4 — CID 86307458

IUPAC(2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)[O-])[C@@H]([NH3+])Cc1cccc(F)c1
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)12(13(18)19)11(17)8-9-5-4-6-10(16)7-9/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyQMQPCKZZAYYOGH-NWDGAFQWSA-N
MW297.33 g/mol
LogP-0.31
Rot. Bonds5

About (2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate

(2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate (PubChem CID 86307458) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate.

Molecular Properties

Compound Name(2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate
PubChem CID86307458
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)[O-])[C@@H]([NH3+])Cc1cccc(F)c1
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)12(13(18)19)11(17)8-9-5-4-6-10(16)7-9/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyQMQPCKZZAYYOGH-NWDGAFQWSA-N
XLogP-0.31
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate?
The IUPAC name of (2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate (CID 86307458) is (2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate.
What is the SMILES notation for (2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate?
The canonical SMILES for (2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate is CC(C)(C)OC(=O)[C@@H](C(=O)[O-])[C@@H]([NH3+])Cc1cccc(F)c1.
What is the InChIKey of (2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate?
The InChIKey is QMQPCKZZAYYOGH-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)12(13(18)19)11(17)8-9-5-4-6-10(16)7-9/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate?
(2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate has a molecular weight of 297.33 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate is sourced from PubChem (CID 86307458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).