[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate

C21H23NO7 — CID 39952628

IUPAC[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23NO7/c1-11(19(23)21-7-12-2-13(8-21)4-14(3-12)9-21)29-20(24)15-5-17-18(28-10-27-17)6-16(15)22(25)26/h5-6,11-14H,2-4,7-10H2,1H3/t11-,12?,13?,14?,21?/m0/s1
InChIKeyYCRHCLDQPACSEE-OWFXSXJRSA-N
MW401.42 g/mol
LogP3.65
Rot. Bonds5

About [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate

[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 39952628) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID39952628
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23NO7/c1-11(19(23)21-7-12-2-13(8-21)4-14(3-12)9-21)29-20(24)15-5-17-18(28-10-27-17)6-16(15)22(25)26/h5-6,11-14H,2-4,7-10H2,1H3/t11-,12?,13?,14?,21?/m0/s1
InChIKeyYCRHCLDQPACSEE-OWFXSXJRSA-N
XLogP3.65
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194060
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194045
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 42901359
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 43028973
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18092088
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940151
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55318628
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
[2-(1-adamantylamino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523196
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7825094

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 39952628) is [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate is C[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is YCRHCLDQPACSEE-OWFXSXJRSA-N. The full InChI is InChI=1S/C21H23NO7/c1-11(19(23)21-7-12-2-13(8-21)4-14(3-12)9-21)29-20(24)15-5-17-18(28-10-27-17)6-16(15)22(25)26/h5-6,11-14H,2-4,7-10H2,1H3/t11-,12?,13?,14?,21?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 39952628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).