[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate

C21H25FN2O6 — CID 98613327

IUPAC[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
SMILESC[C@@H](OC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25FN2O6/c1-12(19(26)23-15-2-3-16(22)17(5-15)24(28)29)30-18(25)10-20-6-13-4-14(7-20)9-21(27,8-13)11-20/h2-3,5,12-14,27H,4,6-11H2,1H3,(H,23,26)/t12-,13-,14-,20?,21?/m1/s1
InChIKeyATCPTFFRGRUOTI-NZBQLKCUSA-N
MW420.44 g/mol
LogP3.33
Rot. Bonds6

About [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate

[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 98613327) has the molecular formula C21H25FN2O6 and a molecular weight of 420.44 g/mol. Its IUPAC name is [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID98613327
Molecular FormulaC21H25FN2O6
Molecular Weight420.44 g/mol
Exact Mass420.17
IUPAC Name[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
SMILESC[C@@H](OC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25FN2O6/c1-12(19(26)23-15-2-3-16(22)17(5-15)24(28)29)30-18(25)10-20-6-13-4-14(7-20)9-21(27,8-13)11-20/h2-3,5,12-14,27H,4,6-11H2,1H3,(H,23,26)/t12-,13-,14-,20?,21?/m1/s1
InChIKeyATCPTFFRGRUOTI-NZBQLKCUSA-N
XLogP3.33
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate with MolForge

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695547
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911949
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284571
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667297
(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
CID 18277005
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535184
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695427
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695424

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate (CID 98613327) is [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate is C[C@@H](OC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is ATCPTFFRGRUOTI-NZBQLKCUSA-N. The full InChI is InChI=1S/C21H25FN2O6/c1-12(19(26)23-15-2-3-16(22)17(5-15)24(28)29)30-18(25)10-20-6-13-4-14(7-20)9-21(27,8-13)11-20/h2-3,5,12-14,27H,4,6-11H2,1H3,(H,23,26)/t12-,13-,14-,20?,21?/m1/s1.
What are the key properties of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate?
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 420.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 98613327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).