(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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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).