5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid

C16H23NO4 — CID 104607642

IUPAC5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid
SMILESCC(C)(C)C1CCCN(C(=O)c2cc(C(=O)O)co2)CC1
InChIInChI=1S/C16H23NO4/c1-16(2,3)12-5-4-7-17(8-6-12)14(18)13-9-11(10-21-13)15(19)20/h9-10,12H,4-8H2,1-3H3,(H,19,20)
InChIKeyKUWWILZNLQNNBM-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.27
Rot. Bonds2

About 5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid

5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid (PubChem CID 104607642) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid
PubChem CID104607642
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid
SMILESCC(C)(C)C1CCCN(C(=O)c2cc(C(=O)O)co2)CC1
InChIInChI=1S/C16H23NO4/c1-16(2,3)12-5-4-7-17(8-6-12)14(18)13-9-11(10-21-13)15(19)20/h9-10,12H,4-8H2,1-3H3,(H,19,20)
InChIKeyKUWWILZNLQNNBM-UHFFFAOYSA-N
XLogP3.27
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methylpiperazine-1-carbonyl)furan-3-carboxylic acid
CID 104606942
2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055710
(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone
CID 107980470
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid
CID 104607794
5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid
CID 104607264
5-(3-propan-2-ylpyrrolidine-1-carbonyl)furan-3-carboxylic acid
CID 104607879
5-(3,5-dimethylpiperidine-1-carbonyl)furan-3-carboxylic acid
CID 104607104
[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone
CID 125137843
5-(3,4,5-trimethylpiperazine-1-carbonyl)furan-3-carboxylic acid
CID 114539304
(4-tert-butylazepan-1-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 103830003
[(4R)-4-tert-butylazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125143151
(4-tert-butylazepan-1-yl)-(1-methylimidazol-4-yl)methanone
CID 118771341

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid?
The IUPAC name of 5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid (CID 104607642) is 5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid is CC(C)(C)C1CCCN(C(=O)c2cc(C(=O)O)co2)CC1.
What is the InChIKey of 5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid?
The InChIKey is KUWWILZNLQNNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)12-5-4-7-17(8-6-12)14(18)13-9-11(10-21-13)15(19)20/h9-10,12H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid?
5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid is sourced from PubChem (CID 104607642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).