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

C17H23NO4 — CID 98878466

IUPACN-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide
SMILESCCO[C@@H]1C[C@H](NC(=O)c2ccc(OC)cc2)[C@]12CCCO2
InChIInChI=1S/C17H23NO4/c1-3-21-15-11-14(17(15)9-4-10-22-17)18-16(19)12-5-7-13(20-2)8-6-12/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,18,19)/t14-,15+,17+/m0/s1
InChIKeyUVZVWSMVMZJTLR-ZMSDIMECSA-N
MW305.37 g/mol
LogP2.15
Rot. Bonds5

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

N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide (PubChem CID 98878466) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide
PubChem CID98878466
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC NameN-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide
SMILESCCO[C@@H]1C[C@H](NC(=O)c2ccc(OC)cc2)[C@]12CCCO2
InChIInChI=1S/C17H23NO4/c1-3-21-15-11-14(17(15)9-4-10-22-17)18-16(19)12-5-7-13(20-2)8-6-12/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,18,19)/t14-,15+,17+/m0/s1
InChIKeyUVZVWSMVMZJTLR-ZMSDIMECSA-N
XLogP2.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)-2-hydroxybenzamide
CID 154737124
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
1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea
CID 125137683
3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
CID 122009899
N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 97100539
N-(3-ethoxyoxan-4-yl)-4-(4-methoxyphenoxy)benzamide
CID 156608381
2-[[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 100674547
2-[3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoyl]phenoxy]acetic acid
CID 119186774
(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
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)benzamide
CID 119794751
4-methoxy-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461459

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide?
The IUPAC name of N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide (CID 98878466) is N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide is CCO[C@@H]1C[C@H](NC(=O)c2ccc(OC)cc2)[C@]12CCCO2.
What is the InChIKey of N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide?
The InChIKey is UVZVWSMVMZJTLR-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-21-15-11-14(17(15)9-4-10-22-17)18-16(19)12-5-7-13(20-2)8-6-12/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,18,19)/t14-,15+,17+/m0/s1.
What are the key properties of N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide?
N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide has a molecular weight of 305.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide is sourced from PubChem (CID 98878466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).