N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine

C16H20N2O3 — CID 125137648

IUPACN-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine
SMILESCCO[C@@H]1C[C@H](Nc2nc3ccccc3o2)[C@@]12CCCO2
InChIInChI=1S/C16H20N2O3/c1-2-19-14-10-13(16(14)8-5-9-20-16)18-15-17-11-6-3-4-7-12(11)21-15/h3-4,6-7,13-14H,2,5,8-10H2,1H3,(H,17,18)/t13-,14+,16-/m0/s1
InChIKeyLXCCOBAJJFPTJH-LZWOXQAQSA-N
MW288.35 g/mol
LogP2.97
Rot. Bonds4

About N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine

N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine (PubChem CID 125137648) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine
PubChem CID125137648
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine
SMILESCCO[C@@H]1C[C@H](Nc2nc3ccccc3o2)[C@@]12CCCO2
InChIInChI=1S/C16H20N2O3/c1-2-19-14-10-13(16(14)8-5-9-20-16)18-15-17-11-6-3-4-7-12(11)21-15/h3-4,6-7,13-14H,2,5,8-10H2,1H3,(H,17,18)/t13-,14+,16-/m0/s1
InChIKeyLXCCOBAJJFPTJH-LZWOXQAQSA-N
XLogP2.97
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

N-(3-methoxycyclobutyl)-1,3-benzoxazol-2-amine
CID 104576711
N-[(1-methylcyclohexyl)methyl]-1,3-benzoxazol-2-amine
CID 114095046
N-(2,2-dimethyloxan-4-yl)-1,3-benzoxazol-2-amine
CID 115563724
1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea
CID 125137683
N-(1-methylcyclobutyl)-1,3-benzoxazol-2-amine
CID 115765396
N-[(1S,2S)-2-(3-ethoxyphenyl)cyclopropyl]-1,3-benzoxazol-2-amine
CID 97258798
N-(2-methyloxolan-3-yl)-1,3-benzoxazol-2-amine
CID 82728937
N-[(1S,2R)-2-(1,3-benzoxazol-2-ylamino)cyclopentyl]-2,6-diethoxybenzamide
CID 122438809
N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine
CID 97338006
[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]methanediol
CID 122499410
N-(oxan-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 62351549
2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol
CID 113252094

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine (CID 125137648) is N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine is CCO[C@@H]1C[C@H](Nc2nc3ccccc3o2)[C@@]12CCCO2.
What is the InChIKey of N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine?
The InChIKey is LXCCOBAJJFPTJH-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-19-14-10-13(16(14)8-5-9-20-16)18-15-17-11-6-3-4-7-12(11)21-15/h3-4,6-7,13-14H,2,5,8-10H2,1H3,(H,17,18)/t13-,14+,16-/m0/s1.
What are the key properties of N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine?
N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine has a molecular weight of 288.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 125137648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).