hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate

C14H25NO4 — CID 98247913

IUPAChexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate
SMILESCCCCCCOC(=O)[C@H]1CN1[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/t11-,12-,15?/m1/s1
InChIKeyYATMUZOFWQFISU-IQQIRFCMSA-N
MW271.36 g/mol
LogP1.75
Rot. Bonds9

About hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate

hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate (PubChem CID 98247913) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate.

Molecular Properties

Compound Namehexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate
PubChem CID98247913
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namehexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate
SMILESCCCCCCOC(=O)[C@H]1CN1[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/t11-,12-,15?/m1/s1
InChIKeyYATMUZOFWQFISU-IQQIRFCMSA-N
XLogP1.75
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-hydroxyheptanoate
CID 71444954
hexyl (2S)-1-[(2S)-1-methoxy-1-oxobutan-2-yl]aziridin-1-ium-2-carboxylate
CID 7456741
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
azane;methyl tetradecyl carbonate
CID 118914581
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056
1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
hexadecyl cyclopropanecarboxylate;silver
CID 87290012

Frequently Asked Questions

What is the IUPAC name of hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate?
The IUPAC name of hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate (CID 98247913) is hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate.
What is the SMILES notation for hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate?
The canonical SMILES for hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate is CCCCCCOC(=O)[C@H]1CN1[C@H](CC)C(=O)OC.
What is the InChIKey of hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate?
The InChIKey is YATMUZOFWQFISU-IQQIRFCMSA-N. 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/t11-,12-,15?/m1/s1.
What are the key properties of hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate?
hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate is sourced from PubChem (CID 98247913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).