(2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid

C15H27NO3 — CID 122044815

IUPAC(2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid
SMILESCCCC[C@H](NC1CC(OCC)C12CCC2)C(=O)O
InChIInChI=1S/C15H27NO3/c1-3-5-7-11(14(17)18)16-12-10-13(19-4-2)15(12)8-6-9-15/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11-,12?,13?/m0/s1
InChIKeyBAXZFHQNOTXHNE-HIFPTAJRSA-N
MW269.38 g/mol
LogP2.57
Rot. Bonds8

About (2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid

(2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid (PubChem CID 122044815) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid
PubChem CID122044815
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid
SMILESCCCC[C@H](NC1CC(OCC)C12CCC2)C(=O)O
InChIInChI=1S/C15H27NO3/c1-3-5-7-11(14(17)18)16-12-10-13(19-4-2)15(12)8-6-9-15/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11-,12?,13?/m0/s1
InChIKeyBAXZFHQNOTXHNE-HIFPTAJRSA-N
XLogP2.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid (CID 122044815) is (2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid is CCCC[C@H](NC1CC(OCC)C12CCC2)C(=O)O.
What is the InChIKey of (2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid?
The InChIKey is BAXZFHQNOTXHNE-HIFPTAJRSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-5-7-11(14(17)18)16-12-10-13(19-4-2)15(12)8-6-9-15/h11-13,16H,3-10H2,1-2H3,(H,17,18)/t11-,12?,13?/m0/s1.
What are the key properties of (2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid?
(2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexanoic acid is sourced from PubChem (CID 122044815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).