[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

C20H25N3O5 — CID 9458688

IUPAC[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25N3O5/c1-12(28-18(25)16-4-2-3-5-23(16)27)17(24)21-19(26)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H2,21,22,24,26)/t12-,13?,14?,15?,20?/m1/s1
InChIKeyVWKKKAWEWZUWFO-JSFDKUKPSA-N
MW387.44 g/mol
LogP1.66
Rot. Bonds4

About [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 9458688) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID9458688
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25N3O5/c1-12(28-18(25)16-4-2-3-5-23(16)27)17(24)21-19(26)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H2,21,22,24,26)/t12-,13?,14?,15?,20?/m1/s1
InChIKeyVWKKKAWEWZUWFO-JSFDKUKPSA-N
XLogP1.66
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975075
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CID 7802873
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975182
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 11916452
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 9483969
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8508004
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8554124
(2R)-N-(1-adamantylcarbamoyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9345960
(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9345957
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802971
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975121

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (CID 9458688) is [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is C[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is VWKKKAWEWZUWFO-JSFDKUKPSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-12(28-18(25)16-4-2-3-5-23(16)27)17(24)21-19(26)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H2,21,22,24,26)/t12-,13?,14?,15?,20?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 9458688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).