(2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid

C14H22FNO4 — CID 58932156

IUPAC(2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCF)=CC[C@H]1C(=O)O
InChIInChI=1S/C14H22FNO4/c1-14(2,3)20-13(19)16-9-7-10(6-8-15)4-5-11(16)12(17)18/h4,11H,5-9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyGDCNZYWNJDBIGF-NSHDSACASA-N
MW287.33 g/mol
LogP2.76
Rot. Bonds3

About (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid

(2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid (PubChem CID 58932156) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
PubChem CID58932156
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name(2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCF)=CC[C@H]1C(=O)O
InChIInChI=1S/C14H22FNO4/c1-14(2,3)20-13(19)16-9-7-10(6-8-15)4-5-11(16)12(17)18/h4,11H,5-9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyGDCNZYWNJDBIGF-NSHDSACASA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid with MolForge

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Related Compounds

(S)-N-Boc-1,2,3,6-tetrahydro-2-pyridinecarboxylic acid
CID 11368145
(S)-1-(tert-Butoxycarbonyl)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
CID 22885597
1-O-tert-butyl 2-O-methyl (2S)-5-(3,3-difluoropropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58667929
1-O-tert-butyl 2-O-methyl (2S)-5-(2-fluoroethyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58932163
(2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
CID 137488120
1-tert-butoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 14526402
(2R)-1-tert-butoxycarbonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 14526403
1-O-tert-butyl 2-O-methyl (2S)-5-(3-hydroxypropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
CID 58667928
(2S)-5-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
CID 58667973
1-[(2-Methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
CID 69221494
(4Z)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylidenepiperidine-2-carboxylic acid
CID 69221867
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-propylidenepiperidine-2-carboxylic acid
CID 69221870

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The IUPAC name of (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid (CID 58932156) is (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The canonical SMILES for (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CCF)=CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The InChIKey is GDCNZYWNJDBIGF-NSHDSACASA-N. The full InChI is InChI=1S/C14H22FNO4/c1-14(2,3)20-13(19)16-9-7-10(6-8-15)4-5-11(16)12(17)18/h4,11H,5-9H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
(2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid has a molecular weight of 287.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2-fluoroethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid is sourced from PubChem (CID 58932156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).