carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate

C12H15ClFN3O2 — CID 147267823

IUPACcarbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate
SMILES[H]/N=C(\OC(N)=O)[C@@H](N)[C@H](C)c1c(F)ccc(Cl)c1C
InChIInChI=1S/C12H15ClFN3O2/c1-5-7(13)3-4-8(14)9(5)6(2)10(15)11(16)19-12(17)18/h3-4,6,10,16H,15H2,1-2H3,(H2,17,18)/b16-11-/t6-,10+/m1/s1
InChIKeyCPVKFDDXENADTA-ZZLMQBLGSA-N
MW287.72 g/mol
LogP2.29
Rot. Bonds3

About carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate

carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate (PubChem CID 147267823) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate.

Molecular Properties

Compound Namecarbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate
PubChem CID147267823
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Namecarbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate
SMILES[H]/N=C(\OC(N)=O)[C@@H](N)[C@H](C)c1c(F)ccc(Cl)c1C
InChIInChI=1S/C12H15ClFN3O2/c1-5-7(13)3-4-8(14)9(5)6(2)10(15)11(16)19-12(17)18/h3-4,6,10,16H,15H2,1-2H3,(H2,17,18)/b16-11-/t6-,10+/m1/s1
InChIKeyCPVKFDDXENADTA-ZZLMQBLGSA-N
XLogP2.29
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate?
The IUPAC name of carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate (CID 147267823) is carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate.
What is the SMILES notation for carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate?
The canonical SMILES for carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate is [H]/N=C(\OC(N)=O)[C@@H](N)[C@H](C)c1c(F)ccc(Cl)c1C.
What is the InChIKey of carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate?
The InChIKey is CPVKFDDXENADTA-ZZLMQBLGSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-5-7(13)3-4-8(14)9(5)6(2)10(15)11(16)19-12(17)18/h3-4,6,10,16H,15H2,1-2H3,(H2,17,18)/b16-11-/t6-,10+/m1/s1.
What are the key properties of carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate?
carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate has a molecular weight of 287.72 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl (2S,3R)-2-amino-3-(3-chloro-6-fluoro-2-methylphenyl)butanimidate is sourced from PubChem (CID 147267823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).