(2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid

C16H19F2N3O5 — CID 154941355

IUPAC(2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(CCOc2ccc([N+](=O)[O-])cc2C=C(F)F)CCN1C(=O)O
InChIInChI=1S/C16H19F2N3O5/c1-11-10-19(4-5-20(11)16(22)23)6-7-26-14-3-2-13(21(24)25)8-12(14)9-15(17)18/h2-3,8-9,11H,4-7,10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyKUSSGWZXIJTNMJ-NSHDSACASA-N
MW371.34 g/mol
LogP2.90
Rot. Bonds6

About (2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 154941355) has the molecular formula C16H19F2N3O5 and a molecular weight of 371.34 g/mol. Its IUPAC name is (2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID154941355
Molecular FormulaC16H19F2N3O5
Molecular Weight371.34 g/mol
Exact Mass371.13
IUPAC Name(2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(CCOc2ccc([N+](=O)[O-])cc2C=C(F)F)CCN1C(=O)O
InChIInChI=1S/C16H19F2N3O5/c1-11-10-19(4-5-20(11)16(22)23)6-7-26-14-3-2-13(21(24)25)8-12(14)9-15(17)18/h2-3,8-9,11H,4-7,10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyKUSSGWZXIJTNMJ-NSHDSACASA-N
XLogP2.90
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane
CID 171774330
(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
CID 154941426
1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine
CID 87801734
4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
CID 68651622
[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931
N-(2-methoxy-4-nitrophenyl)-2,4-dimethylpiperazine-1-carboxamide
CID 154338741
2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63608700
N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 76935388
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid
CID 170155915

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid (CID 154941355) is (2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(CCOc2ccc([N+](=O)[O-])cc2C=C(F)F)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is KUSSGWZXIJTNMJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F2N3O5/c1-11-10-19(4-5-20(11)16(22)23)6-7-26-14-3-2-13(21(24)25)8-12(14)9-15(17)18/h2-3,8-9,11H,4-7,10H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 371.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154941355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).