methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate

C19H20N2O4 — CID 102216090

IUPACmethyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate
SMILESCOC(=O)[C@H](C[C@H](C)[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N2O4/c1-14(21(23)24)13-17(19(22)25-2)20-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3/t14-,17-/m0/s1
InChIKeyPTYNZPJGMFEMKB-YOEHRIQHSA-N
MW340.38 g/mol
LogP3.12
Rot. Bonds7

About methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate

methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate (PubChem CID 102216090) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate
PubChem CID102216090
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate
SMILESCOC(=O)[C@H](C[C@H](C)[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N2O4/c1-14(21(23)24)13-17(19(22)25-2)20-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3/t14-,17-/m0/s1
InChIKeyPTYNZPJGMFEMKB-YOEHRIQHSA-N
XLogP3.12
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
methyl 2-(benzhydrylideneamino)hept-4-ynoate
CID 10947131
methyl 2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
CID 10091032
methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate
CID 91606341
methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane
CID 161376828
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
2-(benzhydrylideneamino)butanoate
CID 23167400
methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate
CID 14730475
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
CID 164888054

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate?
The IUPAC name of methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate (CID 102216090) is methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate.
What is the SMILES notation for methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate?
The canonical SMILES for methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate is COC(=O)[C@H](C[C@H](C)[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate?
The InChIKey is PTYNZPJGMFEMKB-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-14(21(23)24)13-17(19(22)25-2)20-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate?
methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate has a molecular weight of 340.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate is sourced from PubChem (CID 102216090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).