methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C16H18ClF3N2O5 — CID 98087509

IUPACmethyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@](O)(c1ccc(N(C)C(=O)O/N=C(\Cl)C(C)C)cc1)C(F)(F)F
InChIInChI=1S/C16H18ClF3N2O5/c1-9(2)12(17)21-27-14(24)22(3)11-7-5-10(6-8-11)15(25,13(23)26-4)16(18,19)20/h5-9,25H,1-4H3/b21-12-/t15-/m1/s1
InChIKeyIXBAHNVSUHQTRB-OFNOZLENSA-N
MW410.78 g/mol
LogP3.39
Rot. Bonds5

About methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 98087509) has the molecular formula C16H18ClF3N2O5 and a molecular weight of 410.78 g/mol. Its IUPAC name is methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID98087509
Molecular FormulaC16H18ClF3N2O5
Molecular Weight410.78 g/mol
Exact Mass410.09
IUPAC Namemethyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@](O)(c1ccc(N(C)C(=O)O/N=C(\Cl)C(C)C)cc1)C(F)(F)F
InChIInChI=1S/C16H18ClF3N2O5/c1-9(2)12(17)21-27-14(24)22(3)11-7-5-10(6-8-11)15(25,13(23)26-4)16(18,19)20/h5-9,25H,1-4H3/b21-12-/t15-/m1/s1
InChIKeyIXBAHNVSUHQTRB-OFNOZLENSA-N
XLogP3.39
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
CID 2249276
methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate
CID 3746517
methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate
CID 3108331
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3331167
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
CID 2817808
methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2831975
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
ethyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
CID 653465
ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 98087509) is methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)[C@](O)(c1ccc(N(C)C(=O)O/N=C(\Cl)C(C)C)cc1)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is IXBAHNVSUHQTRB-OFNOZLENSA-N. The full InChI is InChI=1S/C16H18ClF3N2O5/c1-9(2)12(17)21-27-14(24)22(3)11-7-5-10(6-8-11)15(25,13(23)26-4)16(18,19)20/h5-9,25H,1-4H3/b21-12-/t15-/m1/s1.
What are the key properties of methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 410.78 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 98087509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).