[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid

C16H17BrF2N2O4 — CID 90238528

IUPAC[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid
SMILESCc1noc(C)c1[C@H](O)C[C@](C)(NC(=O)O)c1cc(Br)c(F)cc1F
InChIInChI=1S/C16H17BrF2N2O4/c1-7-14(8(2)25-21-7)13(22)6-16(3,20-15(23)24)9-4-10(17)12(19)5-11(9)18/h4-5,13,20,22H,6H2,1-3H3,(H,23,24)/t13-,16+/m1/s1
InChIKeyMYKULPKXIJZLCI-CJNGLKHVSA-N
MW419.22 g/mol
LogP3.94
Rot. Bonds5

About [(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid

[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid (PubChem CID 90238528) has the molecular formula C16H17BrF2N2O4 and a molecular weight of 419.22 g/mol. Its IUPAC name is [(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid
PubChem CID90238528
Molecular FormulaC16H17BrF2N2O4
Molecular Weight419.22 g/mol
Exact Mass418.03
IUPAC Name[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid
SMILESCc1noc(C)c1[C@H](O)C[C@](C)(NC(=O)O)c1cc(Br)c(F)cc1F
InChIInChI=1S/C16H17BrF2N2O4/c1-7-14(8(2)25-21-7)13(22)6-16(3,20-15(23)24)9-4-10(17)12(19)5-11(9)18/h4-5,13,20,22H,6H2,1-3H3,(H,23,24)/t13-,16+/m1/s1
InChIKeyMYKULPKXIJZLCI-CJNGLKHVSA-N
XLogP3.94
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of [(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid (CID 90238528) is [(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid is Cc1noc(C)c1[C@H](O)C[C@](C)(NC(=O)O)c1cc(Br)c(F)cc1F.
What is the InChIKey of [(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid?
The InChIKey is MYKULPKXIJZLCI-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H17BrF2N2O4/c1-7-14(8(2)25-21-7)13(22)6-16(3,20-15(23)24)9-4-10(17)12(19)5-11(9)18/h4-5,13,20,22H,6H2,1-3H3,(H,23,24)/t13-,16+/m1/s1.
What are the key properties of [(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid?
[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid has a molecular weight of 419.22 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 90238528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).