methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate

C16H16F3N3O3 — CID 7289973

IUPACmethyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate
SMILES[H]/N=C(\C)[C@H](C#N)[C@@](NC(=O)c1ccc(C)cc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-9-4-6-11(7-5-9)13(23)22-15(14(24)25-3,16(17,18)19)12(8-20)10(2)21/h4-7,12,21H,1-3H3,(H,22,23)/b21-10+/t12-,15+/m0/s1
InChIKeyLUGBPMWWVRXDDO-GRNKCENMSA-N
MW355.32 g/mol
LogP2.38
Rot. Bonds5

About methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate

methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate (PubChem CID 7289973) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate
PubChem CID7289973
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Namemethyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate
SMILES[H]/N=C(\C)[C@H](C#N)[C@@](NC(=O)c1ccc(C)cc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-9-4-6-11(7-5-9)13(23)22-15(14(24)25-3,16(17,18)19)12(8-20)10(2)21/h4-7,12,21H,1-3H3,(H,22,23)/b21-10+/t12-,15+/m0/s1
InChIKeyLUGBPMWWVRXDDO-GRNKCENMSA-N
XLogP2.38
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
CID 2729370
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 150960952
N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide
CID 17333801
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide
CID 7421302
methyl 2-amino-3,3-difluoro-2-(4-methylphenyl)propanoate
CID 105486345
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
CID 102048810
(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827771
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9363417

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate?
The IUPAC name of methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate (CID 7289973) is methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate is [H]/N=C(\C)[C@H](C#N)[C@@](NC(=O)c1ccc(C)cc1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate?
The InChIKey is LUGBPMWWVRXDDO-GRNKCENMSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-9-4-6-11(7-5-9)13(23)22-15(14(24)25-3,16(17,18)19)12(8-20)10(2)21/h4-7,12,21H,1-3H3,(H,22,23)/b21-10+/t12-,15+/m0/s1.
What are the key properties of methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate?
methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate has a molecular weight of 355.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 7289973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).