[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

C14H18N2O4 — CID 7833961

IUPAC[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)NC1CCCC1
InChIInChI=1S/C14H18N2O4/c1-10(13(17)15-12-4-2-3-5-12)20-14(18)11-6-8-16(19)9-7-11/h6-10,12H,2-5H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyYXJGGQZSNANXSH-JTQLQIEISA-N
MW278.31 g/mol
LogP0.92
Rot. Bonds4

About [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7833961) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7833961
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)NC1CCCC1
InChIInChI=1S/C14H18N2O4/c1-10(13(17)15-12-4-2-3-5-12)20-14(18)11-6-8-16(19)9-7-11/h6-10,12H,2-5H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyYXJGGQZSNANXSH-JTQLQIEISA-N
XLogP0.92
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
[1-(cyclopentylamino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3957199
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506979
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193376
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975075
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 18080217
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7833961) is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is C[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is YXJGGQZSNANXSH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(13(17)15-12-4-2-3-5-12)20-14(18)11-6-8-16(19)9-7-11/h6-10,12H,2-5H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7833961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).