IOJPOEGXJFDBNK-AWEZNQCLSA-N

C14H21FN2O3 — CID 86699144

IUPACtert-butyl N-[(2R)-2-(5-amino-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C)(CO)c1cc(N)ccc1F
InChIInChI=1S/C14H21FN2O3/c1-13(2,3)20-12(19)17-14(4,8-18)10-7-9(16)5-6-11(10)15/h5-7,18H,8,16H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyIOJPOEGXJFDBNK-AWEZNQCLSA-N
MW284.33 g/mol
LogP2.14
Rot. Bonds3

About IOJPOEGXJFDBNK-AWEZNQCLSA-N

IOJPOEGXJFDBNK-AWEZNQCLSA-N (PubChem CID 86699144) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(5-amino-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound NameIOJPOEGXJFDBNK-AWEZNQCLSA-N
PubChem CID86699144
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Nametert-butyl N-[(2R)-2-(5-amino-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C)(CO)c1cc(N)ccc1F
InChIInChI=1S/C14H21FN2O3/c1-13(2,3)20-12(19)17-14(4,8-18)10-7-9(16)5-6-11(10)15/h5-7,18H,8,16H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyIOJPOEGXJFDBNK-AWEZNQCLSA-N
XLogP2.14
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of IOJPOEGXJFDBNK-AWEZNQCLSA-N?
The IUPAC name of IOJPOEGXJFDBNK-AWEZNQCLSA-N (CID 86699144) is tert-butyl N-[(2R)-2-(5-amino-2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for IOJPOEGXJFDBNK-AWEZNQCLSA-N?
The canonical SMILES for IOJPOEGXJFDBNK-AWEZNQCLSA-N is CC(C)(C)OC(=O)N[C@@](C)(CO)c1cc(N)ccc1F.
What is the InChIKey of IOJPOEGXJFDBNK-AWEZNQCLSA-N?
The InChIKey is IOJPOEGXJFDBNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-13(2,3)20-12(19)17-14(4,8-18)10-7-9(16)5-6-11(10)15/h5-7,18H,8,16H2,1-4H3,(H,17,19)/t14-/m0/s1.
What are the key properties of IOJPOEGXJFDBNK-AWEZNQCLSA-N?
IOJPOEGXJFDBNK-AWEZNQCLSA-N has a molecular weight of 284.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for IOJPOEGXJFDBNK-AWEZNQCLSA-N is sourced from PubChem (CID 86699144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).