(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine

C9H17NO2 — CID 97184743

IUPAC(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine
SMILESCCO[C@@H]1C[C@H](N)[C@@]12CCCO2
InChIInChI=1S/C9H17NO2/c1-2-11-8-6-7(10)9(8)4-3-5-12-9/h7-8H,2-6,10H2,1H3/t7-,8+,9-/m0/s1
InChIKeyVXTSEPDCQOGHJA-YIZRAAEISA-N
MW171.24 g/mol
LogP0.67
Rot. Bonds2

About (1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine

(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine (PubChem CID 97184743) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine.

Molecular Properties

Compound Name(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine
PubChem CID97184743
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine
SMILESCCO[C@@H]1C[C@H](N)[C@@]12CCCO2
InChIInChI=1S/C9H17NO2/c1-2-11-8-6-7(10)9(8)4-3-5-12-9/h7-8H,2-6,10H2,1H3/t7-,8+,9-/m0/s1
InChIKeyVXTSEPDCQOGHJA-YIZRAAEISA-N
XLogP0.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3S)-3-ethoxyspiro[3.4]octan-1-amine
CID 95566836
3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
CID 122009899
4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile
CID 125137618
1-benzyl-3-[(1R,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137737
1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137735
(1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one
CID 97184545
N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide
CID 98878466
N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine
CID 125137648
5-chloro-N-(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)-2-hydroxybenzamide
CID 154737124
(1S,3S)-3-ethoxy-1-[methyl(sulfamoyl)amino]spiro[3.5]nonane
CID 99774644
1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea
CID 125137683
(3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009903

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine?
The IUPAC name of (1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine (CID 97184743) is (1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine.
What is the SMILES notation for (1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine?
The canonical SMILES for (1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine is CCO[C@@H]1C[C@H](N)[C@@]12CCCO2.
What is the InChIKey of (1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine?
The InChIKey is VXTSEPDCQOGHJA-YIZRAAEISA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-11-8-6-7(10)9(8)4-3-5-12-9/h7-8H,2-6,10H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of (1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine?
(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine has a molecular weight of 171.24 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine is sourced from PubChem (CID 97184743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).