methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate

C17H21FN2O3 — CID 24807470

IUPACmethyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N(Cc1ccc(F)cc1)C(=O)CC#N
InChIInChI=1S/C17H21FN2O3/c1-12(2)10-15(17(22)23-3)20(16(21)8-9-19)11-13-4-6-14(18)7-5-13/h4-7,12,15H,8,10-11H2,1-3H3/t15-/m1/s1
InChIKeySJJJIVCCLPSXTI-OAHLLOKOSA-N
MW320.36 g/mol
LogP2.66
Rot. Bonds7

About methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate

methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate (PubChem CID 24807470) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate
PubChem CID24807470
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Namemethyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N(Cc1ccc(F)cc1)C(=O)CC#N
InChIInChI=1S/C17H21FN2O3/c1-12(2)10-15(17(22)23-3)20(16(21)8-9-19)11-13-4-6-14(18)7-5-13/h4-7,12,15H,8,10-11H2,1-3H3/t15-/m1/s1
InChIKeySJJJIVCCLPSXTI-OAHLLOKOSA-N
XLogP2.66
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-cyano-N-propan-2-ylacetamide
CID 24702925
prop-2-enyl N-benzyl-N-[(3S)-1-cyano-5-methyl-2-oxohexan-3-yl]carbamate
CID 102205788
methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate
CID 79406233
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate
CID 122222125
methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate
CID 53306241
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 118957425
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
2-[(4-fluorophenyl)methyl-propanoylamino]-N-(2-methoxyethyl)propanamide
CID 133213000
N-[(1R)-1-cyano-3-methylbutyl]-2-(4-fluorophenyl)acetamide
CID 94689384

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate (CID 24807470) is methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)N(Cc1ccc(F)cc1)C(=O)CC#N.
What is the InChIKey of methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate?
The InChIKey is SJJJIVCCLPSXTI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-12(2)10-15(17(22)23-3)20(16(21)8-9-19)11-13-4-6-14(18)7-5-13/h4-7,12,15H,8,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate?
methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate has a molecular weight of 320.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-cyanoacetyl)-[(4-fluorophenyl)methyl]amino]-4-methylpentanoate is sourced from PubChem (CID 24807470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).