2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid

C12H21NO4 — CID 79893741

IUPAC2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid
SMILESCC(NC1CCOC2(CCOCC2)C1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-9(11(14)15)13-10-2-5-17-12(8-10)3-6-16-7-4-12/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyGDOGCSDAHPWOSC-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.78
Rot. Bonds3

About 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid

2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid (PubChem CID 79893741) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid
PubChem CID79893741
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid
SMILESCC(NC1CCOC2(CCOCC2)C1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-9(11(14)15)13-10-2-5-17-12(8-10)3-6-16-7-4-12/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyGDOGCSDAHPWOSC-UHFFFAOYSA-N
XLogP0.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
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-(2,6-Dioxaspiro[4.5]decan-9-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79901458
Ethyl 2-[1-(4-hydroxyoxan-2-yl)propan-2-ylamino]-3-methylbutanoate
CID 144005822
2-[(2-Ethyl-2-methyloxan-4-yl)amino]acetic acid
CID 64100398
Methyl 2-[(2-ethyl-2-methyloxan-4-yl)amino]propanoate
CID 64100839
2-[(2-Ethyl-2-methyloxan-4-yl)amino]propanoic acid
CID 64101043
2-[(2,2-Dimethyloxan-4-yl)amino]propanoic acid
CID 64101044
Ethyl 2-[(2-ethyl-2-methyloxan-4-yl)amino]propanoate
CID 64101444
methyl (2S)-2-[(2-ethyl-2-methyloxan-4-yl)amino]propanoate
CID 64101520
2-[(2-Ethyl-2-methyloxan-4-yl)amino]-3-methylbutanoic acid
CID 64102256
2-[(2-Ethyl-2-methyloxan-4-yl)amino]-4-methylpentanoic acid
CID 64102463
2-[(2-Ethyl-2-methyloxan-4-yl)amino]pentanoic acid
CID 65055607

Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid?
The IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid (CID 79893741) is 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid.
What is the SMILES notation for 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid?
The canonical SMILES for 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid is CC(NC1CCOC2(CCOCC2)C1)C(=O)O.
What is the InChIKey of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid?
The InChIKey is GDOGCSDAHPWOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-9(11(14)15)13-10-2-5-17-12(8-10)3-6-16-7-4-12/h9-10,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid?
2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 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-ylamino)propanoic acid is sourced from PubChem (CID 79893741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).