[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate

C20H23ClN2O5 — CID 7448009

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClN2O5/c1-12(17(24)22-15-4-2-3-5-16(15)23(26)27)28-18(25)19-7-13-6-14(8-19)10-20(21,9-13)11-19/h2-5,12-14H,6-11H2,1H3,(H,22,24)/t12-,13-,14+,19?,20?/m0/s1
InChIKeyLOQSLXVCCJSOJY-MEWGLPTFSA-N
MW406.87 g/mol
LogP4.04
Rot. Bonds5

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 7448009) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID7448009
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClN2O5/c1-12(17(24)22-15-4-2-3-5-16(15)23(26)27)28-18(25)19-7-13-6-14(8-19)10-20(21,9-13)11-19/h2-5,12-14H,6-11H2,1H3,(H,22,24)/t12-,13-,14+,19?,20?/m0/s1
InChIKeyLOQSLXVCCJSOJY-MEWGLPTFSA-N
XLogP4.04
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901596
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CID 8947098
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843907
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CID 27361095
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014081
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717359
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984717
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 55417583
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7459363
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901597
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate
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[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821803

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 7448009) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate is C[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is LOQSLXVCCJSOJY-MEWGLPTFSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-12(17(24)22-15-4-2-3-5-16(15)23(26)27)28-18(25)19-7-13-6-14(8-19)10-20(21,9-13)11-19/h2-5,12-14H,6-11H2,1H3,(H,22,24)/t12-,13-,14+,19?,20?/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 7448009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).