1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid

C16H27NO4 — CID 79901428

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H27NO4/c18-15(19)14-4-2-1-3-8-17(14)13-5-9-21-16(12-13)6-10-20-11-7-16/h13-14H,1-12H2,(H,18,19)
InChIKeyVIVFELREVSLVHA-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.04
Rot. Bonds2

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid

1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid (PubChem CID 79901428) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid
PubChem CID79901428
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H27NO4/c18-15(19)14-4-2-1-3-8-17(14)13-5-9-21-16(12-13)6-10-20-11-7-16/h13-14H,1-12H2,(H,18,19)
InChIKeyVIVFELREVSLVHA-UHFFFAOYSA-N
XLogP2.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-oxaspiro[3.5]nonan-8-yl)pyrrolidine-2-carboxylic acid
CID 79893963
methyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidine-2-carboxylate
CID 115536896
1-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidine-2-carbothioamide
CID 79905951
methyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate
CID 79919392
1-(2,2-dimethyloxan-4-yl)azepane-2-carboxylic acid
CID 65069518
[1-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidin-2-yl]methanol
CID 79920339
1-(oxan-4-yl)pyrrolidine-2-carboxylic acid
CID 51063851
(2R)-1-(oxan-4-yl)pyrrolidine-2-carboxylic acid
CID 51980114
[1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrrolidin-2-yl]methanol
CID 79920343
N'-hydroxy-1-(6-oxaspiro[4.5]decan-9-yl)piperidine-2-carboximidamide
CID 79906422
3-[1-(5-oxaspiro[3.5]nonan-8-yl)piperidin-2-yl]propanoic acid
CID 79894201
[1-(6-oxaspiro[4.5]decan-9-yl)azepan-2-yl]methanol
CID 116637254

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid (CID 79901428) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid?
The InChIKey is VIVFELREVSLVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c18-15(19)14-4-2-1-3-8-17(14)13-5-9-21-16(12-13)6-10-20-11-7-16/h13-14H,1-12H2,(H,18,19).
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)azepane-2-carboxylic acid is sourced from PubChem (CID 79901428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).