(1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine

C16H27N3O — CID 129358925

IUPAC(1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine
SMILESCCO[C@H]1C[C@@H](N(C)CCc2cnn(C)c2)C12CCC2
InChIInChI=1S/C16H27N3O/c1-4-20-15-10-14(16(15)7-5-8-16)18(2)9-6-13-11-17-19(3)12-13/h11-12,14-15H,4-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyGXBHLJDCLSOUQX-CABCVRRESA-N
MW277.41 g/mol
LogP2.24
Rot. Bonds6

About (1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine

(1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine (PubChem CID 129358925) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name(1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine
PubChem CID129358925
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine
SMILESCCO[C@H]1C[C@@H](N(C)CCc2cnn(C)c2)C12CCC2
InChIInChI=1S/C16H27N3O/c1-4-20-15-10-14(16(15)7-5-8-16)18(2)9-6-13-11-17-19(3)12-13/h11-12,14-15H,4-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyGXBHLJDCLSOUQX-CABCVRRESA-N
XLogP2.24
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.5]nonan-1-amine
CID 80685329
N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 71980181
5-N-(3-ethoxyspiro[3.3]heptan-1-yl)-2-N,2-N-dimethylpyridine-2,5-diamine
CID 65295488
4-[(3-ethoxyspiro[3.5]nonan-1-yl)-methylamino]butanoic acid
CID 119138143
N'-cyclopentyl-N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]ethane-1,2-diamine
CID 103001382
6-(dimethylamino)-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methylpyridazine-3-carboxamide
CID 97317791
2-[[[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-methylamino]methyl]pyrimidin-4-amine
CID 124576053
6-[(3-ethoxyspiro[3.5]nonan-1-yl)-methylamino]pyridine-3-carbonitrile
CID 133356894
1-(azepan-1-yl)-2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylamino]ethanone
CID 102558006
3-ethoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[3.3]heptan-1-amine
CID 104695163
4-(aminomethyl)-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methylbenzamide
CID 124683871
1-methyl-4-propylpyrazole;propane
CID 155742221

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine?
The IUPAC name of (1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine (CID 129358925) is (1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine.
What is the SMILES notation for (1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine?
The canonical SMILES for (1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine is CCO[C@H]1C[C@@H](N(C)CCc2cnn(C)c2)C12CCC2.
What is the InChIKey of (1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine?
The InChIKey is GXBHLJDCLSOUQX-CABCVRRESA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-20-15-10-14(16(15)7-5-8-16)18(2)9-6-13-11-17-19(3)12-13/h11-12,14-15H,4-10H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine?
(1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-ethoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.3]heptan-1-amine is sourced from PubChem (CID 129358925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).