2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid

C15H26N2O4 — CID 79901138

IUPAC2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C2CCOC3(CCOC3)C2)CC1
InChIInChI=1S/C15H26N2O4/c18-14(19)11-16-4-1-5-17(7-6-16)13-2-8-21-15(10-13)3-9-20-12-15/h13H,1-12H2,(H,18,19)
InChIKeyYKCAVLJNOYBDPH-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.42
Rot. Bonds3

About 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 79901138) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID79901138
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C2CCOC3(CCOC3)C2)CC1
InChIInChI=1S/C15H26N2O4/c18-14(19)11-16-4-1-5-17(7-6-16)13-2-8-21-15(10-13)3-9-20-12-15/h13H,1-12H2,(H,18,19)
InChIKeyYKCAVLJNOYBDPH-UHFFFAOYSA-N
XLogP0.42
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)piperazin-1-yl]acetic acid
CID 79894117
3-[1-(2,6-dioxaspiro[4.5]decan-9-yl)piperidin-4-yl]propanoic acid
CID 79901129
2-[1-(2,6-dioxaspiro[4.5]decan-9-yl)azetidin-3-yl]acetic acid
CID 79893611
[1-(2,6-dioxaspiro[4.5]decan-9-yl)piperidin-4-yl]methanol
CID 79919762
2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
CID 65061888
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylazetidin-3-ol
CID 79919999
2-[1-(1-oxaspiro[5.5]undecan-4-yl)piperidin-4-yl]acetic acid
CID 79902227
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 79894208
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N,4-dimethylpiperidin-4-amine
CID 115304909
1-(2,6-dioxaspiro[4.5]decan-9-yl)piperidine-4-carbonitrile
CID 79903651
1-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidin-4-yl]ethanone
CID 79905880
2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)thiomorpholin-3-yl]acetic acid
CID 79894676

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid (CID 79901138) is 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C2CCOC3(CCOC3)C2)CC1.
What is the InChIKey of 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is YKCAVLJNOYBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c18-14(19)11-16-4-1-5-17(7-6-16)13-2-8-21-15(10-13)3-9-20-12-15/h13H,1-12H2,(H,18,19).
What are the key properties of 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 298.38 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 79901138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).