2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid

C15H27NO4 — CID 79893901

IUPAC2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(C1CCOC2(CCOCC2)C1)C(C)(C)C(=O)O
InChIInChI=1S/C15H27NO4/c1-4-16(14(2,3)13(17)18)12-5-8-20-15(11-12)6-9-19-10-7-15/h12H,4-11H2,1-3H3,(H,17,18)
InChIKeyPJDARRLHYHAOEL-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.90
Rot. Bonds4

About 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid

2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 79893901) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid
PubChem CID79893901
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(C1CCOC2(CCOCC2)C1)C(C)(C)C(=O)O
InChIInChI=1S/C15H27NO4/c1-4-16(14(2,3)13(17)18)12-5-8-20-15(11-12)6-9-19-10-7-15/h12H,4-11H2,1-3H3,(H,17,18)
InChIKeyPJDARRLHYHAOEL-UHFFFAOYSA-N
XLogP1.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,9-Dioxaspiro[5.5]undecan-4-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79901159
2-[1,9-Dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79902936
1-(2-Ethyl-2-methyloxan-4-yl)piperidine-2-carboxylic acid
CID 65054027
2-[(2-Ethyl-2-methyloxan-4-yl)-methylamino]acetic acid
CID 65056226
2-[(2-Ethyl-2-methyloxan-4-yl)-propan-2-ylamino]acetic acid
CID 65056936
2-[Butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid
CID 65057928
2-[(2-Ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid
CID 65059831
2-[(2-Ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid
CID 65060577
2-[Ethyl-(2-ethyl-2-methyloxan-4-yl)amino]-2-methylpropanoic acid
CID 65061714
2-[4-(2-Ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid
CID 65062402
2-[Ethyl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid
CID 65063584
2-[(2-Ethyl-2-methyloxan-4-yl)-propylamino]acetic acid
CID 65065073

Frequently Asked Questions

What is the IUPAC name of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid (CID 79893901) is 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid is CCN(C1CCOC2(CCOCC2)C1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is PJDARRLHYHAOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-4-16(14(2,3)13(17)18)12-5-8-20-15(11-12)6-9-19-10-7-15/h12H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid?
2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 285.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 79893901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).