(2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid

C16H26FNO4 — CID 137488120

IUPAC(2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCCCF)=CC[C@H]1C(=O)O
InChIInChI=1S/C16H26FNO4/c1-16(2,3)22-15(21)18-11-9-12(6-4-5-10-17)7-8-13(18)14(19)20/h7,13H,4-6,8-11H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyJENDZFYNXYXCKC-ZDUSSCGKSA-N
MW315.39 g/mol
LogP3.54
Rot. Bonds5

About (2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid

(2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid (PubChem CID 137488120) has the molecular formula C16H26FNO4 and a molecular weight of 315.39 g/mol. Its IUPAC name is (2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
PubChem CID137488120
Molecular FormulaC16H26FNO4
Molecular Weight315.39 g/mol
Exact Mass315.18
IUPAC Name(2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCCCF)=CC[C@H]1C(=O)O
InChIInChI=1S/C16H26FNO4/c1-16(2,3)22-15(21)18-11-9-12(6-4-5-10-17)7-8-13(18)14(19)20/h7,13H,4-6,8-11H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyJENDZFYNXYXCKC-ZDUSSCGKSA-N
XLogP3.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The IUPAC name of (2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid (CID 137488120) is (2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The canonical SMILES for (2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CCCCF)=CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
The InChIKey is JENDZFYNXYXCKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26FNO4/c1-16(2,3)22-15(21)18-11-9-12(6-4-5-10-17)7-8-13(18)14(19)20/h7,13H,4-6,8-11H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid?
(2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-2-carboxylic acid is sourced from PubChem (CID 137488120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).