methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate

C17H16F5N3O6 — CID 171341624

IUPACmethyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCC#N)NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H16F5N3O6/c1-30-15(27)11(4-2-3-7-23)24-14(26)10-5-6-12(25(28)29)13(8-10)31-9-16(18,19)17(20,21)22/h5-6,8,11H,2-4,9H2,1H3,(H,24,26)/t11-/m0/s1
InChIKeyPVAWKXNVTFCJNT-NSHDSACASA-N
MW453.32 g/mol
LogP3.14
Rot. Bonds10

About methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate

methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate (PubChem CID 171341624) has the molecular formula C17H16F5N3O6 and a molecular weight of 453.32 g/mol. Its IUPAC name is methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
PubChem CID171341624
Molecular FormulaC17H16F5N3O6
Molecular Weight453.32 g/mol
Exact Mass453.10
IUPAC Namemethyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCC#N)NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H16F5N3O6/c1-30-15(27)11(4-2-3-7-23)24-14(26)10-5-6-12(25(28)29)13(8-10)31-9-16(18,19)17(20,21)22/h5-6,8,11H,2-4,9H2,1H3,(H,24,26)/t11-/m0/s1
InChIKeyPVAWKXNVTFCJNT-NSHDSACASA-N
XLogP3.14
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
CID 171341626
methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate
CID 171341611
2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid
CID 171341700
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
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
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
CID 9432010
3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
CID 82989302
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate (CID 171341624) is methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate is COC(=O)[C@H](CCCC#N)NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate?
The InChIKey is PVAWKXNVTFCJNT-NSHDSACASA-N. The full InChI is InChI=1S/C17H16F5N3O6/c1-30-15(27)11(4-2-3-7-23)24-14(26)10-5-6-12(25(28)29)13(8-10)31-9-16(18,19)17(20,21)22/h5-6,8,11H,2-4,9H2,1H3,(H,24,26)/t11-/m0/s1.
What are the key properties of methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate?
methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate has a molecular weight of 453.32 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate is sourced from PubChem (CID 171341624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).