3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid

C17H31NO3 — CID 79901108

IUPAC3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H31NO3/c1-16(2,3)18(11-7-15(19)20)14-8-12-21-17(13-14)9-5-4-6-10-17/h14H,4-13H2,1-3H3,(H,19,20)
InChIKeyQYJROFIZFIFKCJ-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.44
Rot. Bonds4

About 3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid

3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid (PubChem CID 79901108) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid
PubChem CID79901108
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H31NO3/c1-16(2,3)18(11-7-15(19)20)14-8-12-21-17(13-14)9-5-4-6-10-17/h14H,4-13H2,1-3H3,(H,19,20)
InChIKeyQYJROFIZFIFKCJ-UHFFFAOYSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[tert-butyl(6-oxaspiro[4.5]decan-9-yl)amino]propanoic acid
CID 79893598
3-[cyclopropyl(5-oxaspiro[3.5]nonan-8-yl)amino]propanoic acid
CID 79894193
methyl 3-[methyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoate
CID 79919397
2-[carboxymethyl(1-oxaspiro[5.5]undecan-4-yl)amino]acetic acid
CID 79894522
2-[cyclopropyl(6-oxaspiro[4.5]decan-9-yl)amino]acetic acid
CID 79894047
2-[methyl(5-oxaspiro[3.5]nonan-8-yl)amino]acetic acid
CID 79894267
methyl 2-[methyl(1-oxaspiro[5.5]undecan-4-yl)amino]acetate
CID 79920105
2-[carboxymethyl(5-oxaspiro[3.5]nonan-8-yl)amino]acetic acid
CID 79893758
2-[(2-amino-2-oxoethyl)-(1-oxaspiro[5.5]undecan-4-yl)amino]acetic acid
CID 107440798
2-[5-oxaspiro[3.5]nonan-8-yl(propyl)amino]acetic acid
CID 79894587
2-[cyclopropylmethyl(6-oxaspiro[4.5]decan-9-yl)amino]acetic acid
CID 79894349
2-[butan-2-yl(6-oxaspiro[4.5]decan-9-yl)amino]acetic acid
CID 79894511

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid (CID 79901108) is 3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid?
The InChIKey is QYJROFIZFIFKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-16(2,3)18(11-7-15(19)20)14-8-12-21-17(13-14)9-5-4-6-10-17/h14H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid?
3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid is sourced from PubChem (CID 79901108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).