methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate

C16H15F5N2O6 — CID 171341611

IUPACmethyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate
SMILESC=CC[C@H](NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C16H15F5N2O6/c1-3-4-10(14(25)28-2)22-13(24)9-5-6-11(23(26)27)12(7-9)29-8-15(17,18)16(19,20)21/h3,5-7,10H,1,4,8H2,2H3,(H,22,24)/t10-/m0/s1
InChIKeyXTALJHOMEAYVKP-JTQLQIEISA-N
MW426.29 g/mol
LogP3.02
Rot. Bonds9

About methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate

methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate (PubChem CID 171341611) has the molecular formula C16H15F5N2O6 and a molecular weight of 426.29 g/mol. Its IUPAC name is methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate
PubChem CID171341611
Molecular FormulaC16H15F5N2O6
Molecular Weight426.29 g/mol
Exact Mass426.09
IUPAC Namemethyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate
SMILESC=CC[C@H](NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C16H15F5N2O6/c1-3-4-10(14(25)28-2)22-13(24)9-5-6-11(23(26)27)12(7-9)29-8-15(17,18)16(19,20)21/h3,5-7,10H,1,4,8H2,2H3,(H,22,24)/t10-/m0/s1
InChIKeyXTALJHOMEAYVKP-JTQLQIEISA-N
XLogP3.02
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate with MolForge

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Related Compounds

methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
CID 171341624
methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
CID 171341626
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331
2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid
CID 171341700
methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
CID 82989302
methyl (2R)-3-hydroxy-2-[[4-prop-2-enoxy-3-(trifluoromethyl)benzoyl]amino]propanoate
CID 11013454
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847
3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
CID 113237672

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate (CID 171341611) is methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate is C=CC[C@H](NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate?
The InChIKey is XTALJHOMEAYVKP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15F5N2O6/c1-3-4-10(14(25)28-2)22-13(24)9-5-6-11(23(26)27)12(7-9)29-8-15(17,18)16(19,20)21/h3,5-7,10H,1,4,8H2,2H3,(H,22,24)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate?
methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate has a molecular weight of 426.29 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate is sourced from PubChem (CID 171341611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).