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

C16H22N2O4 — CID 8975075

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@H](OC(=O)c1cccc[n+]1[O-])C(=O)NC1CCCCCC1
InChIInChI=1S/C16H22N2O4/c1-12(15(19)17-13-8-4-2-3-5-9-13)22-16(20)14-10-6-7-11-18(14)21/h6-7,10-13H,2-5,8-9H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyKGLIWTCGGLEPCH-LBPRGKRZSA-N
MW306.36 g/mol
LogP1.70
Rot. Bonds4

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

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 8975075) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID8975075
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@H](OC(=O)c1cccc[n+]1[O-])C(=O)NC1CCCCCC1
InChIInChI=1S/C16H22N2O4/c1-12(15(19)17-13-8-4-2-3-5-9-13)22-16(20)14-10-6-7-11-18(14)21/h6-7,10-13H,2-5,8-9H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyKGLIWTCGGLEPCH-LBPRGKRZSA-N
XLogP1.70
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.70
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

[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802873
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 11916452
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833961
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 37289545
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 24530551
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 3463336
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508641
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2635124
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 1469985
[(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 [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (CID 8975075) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is C[C@H](OC(=O)c1cccc[n+]1[O-])C(=O)NC1CCCCCC1.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is KGLIWTCGGLEPCH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12(15(19)17-13-8-4-2-3-5-9-13)22-16(20)14-10-6-7-11-18(14)21/h6-7,10-13H,2-5,8-9H2,1H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 8975075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).