1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate

C15H24FNO4 — CID 58932163

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C(CCF)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24FNO4/c1-15(2,3)21-14(19)17-10-8-11(7-9-16)5-6-12(17)13(18)20-4/h5,12H,6-10H2,1-4H3/t12-/m0/s1
InChIKeyYRUOGHVNKJZATB-LBPRGKRZSA-N
MW301.36 g/mol
LogP2.84
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (PubChem CID 58932163) has the molecular formula C15H24FNO4 and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
PubChem CID58932163
Molecular FormulaC15H24FNO4
Molecular Weight301.36 g/mol
Exact Mass301.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C(CCF)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24FNO4/c1-15(2,3)21-14(19)17-10-8-11(7-9-16)5-6-12(17)13(18)20-4/h5,12H,6-10H2,1-4H3/t12-/m0/s1
InChIKeyYRUOGHVNKJZATB-LBPRGKRZSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (CID 58932163) is 1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is COC(=O)[C@@H]1CC=C(CCF)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The InChIKey is YRUOGHVNKJZATB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24FNO4/c1-15(2,3)21-14(19)17-10-8-11(7-9-16)5-6-12(17)13(18)20-4/h5,12H,6-10H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate has a molecular weight of 301.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is sourced from PubChem (CID 58932163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).