hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate

C14H26NO4+ — CID 7456741

IUPAChexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate
SMILESCCCCCCOC(=O)[C@@H]1C[NH+]1[C@@H](CC)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-4-6-7-8-9-19-14(17)12-10-15(12)11(5-2)13(16)18-3/h11-12H,4-10H2,1-3H3/p+1/t11-,12-,15?/m0/s1
InChIKeyYATMUZOFWQFISU-GYZKLXCISA-O
MW272.36 g/mol
LogP0.33
Rot. Bonds9

About hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate

hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate (PubChem CID 7456741) has the molecular formula C14H26NO4+ and a molecular weight of 272.36 g/mol. Its IUPAC name is hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namehexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate
PubChem CID7456741
Molecular FormulaC14H26NO4+
Molecular Weight272.36 g/mol
Exact Mass272.19
IUPAC Namehexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate
SMILESCCCCCCOC(=O)[C@@H]1C[NH+]1[C@@H](CC)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-4-6-7-8-9-19-14(17)12-10-15(12)11(5-2)13(16)18-3/h11-12H,4-10H2,1-3H3/p+1/t11-,12-,15?/m0/s1
InChIKeyYATMUZOFWQFISU-GYZKLXCISA-O
XLogP0.33
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (2S)-1-[(2S)-1-ethoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate
CID 7457990
2-methoxyethyl (2R)-1-[(2R)-1-methoxy-1-oxopropan-2-yl]aziridin-1-ium-2-carboxylate
CID 11905640
hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate
CID 98247913
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
azane;methyl tetradecyl carbonate
CID 118914581
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
hexyl oxirane-2-carboxylate
CID 57150348

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate?
The IUPAC name of hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate (CID 7456741) is hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate.
What is the SMILES notation for hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate?
The canonical SMILES for hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate is CCCCCCOC(=O)[C@@H]1C[NH+]1[C@@H](CC)C(=O)OC.
What is the InChIKey of hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate?
The InChIKey is YATMUZOFWQFISU-GYZKLXCISA-O. The full InChI is InChI=1S/C14H25NO4/c1-4-6-7-8-9-19-14(17)12-10-15(12)11(5-2)13(16)18-3/h11-12H,4-10H2,1-3H3/p+1/t11-,12-,15?/m0/s1.
What are the key properties of hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate?
hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate has a molecular weight of 272.36 g/mol, XLogP of 0.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate is sourced from PubChem (CID 7456741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).