2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide

C16H27NO4 — CID 124740198

IUPAC2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide
SMILESCCO[C@H]1C[C@H](N(C)C(=O)CC2OCCCO2)C12CCC2
InChIInChI=1S/C16H27NO4/c1-3-19-13-10-12(16(13)6-4-7-16)17(2)14(18)11-15-20-8-5-9-21-15/h12-13,15H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyULVWNDBUZAUISR-STQMWFEESA-N
MW297.40 g/mol
LogP1.95
Rot. Bonds5

About 2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide

2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide (PubChem CID 124740198) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide
PubChem CID124740198
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide
SMILESCCO[C@H]1C[C@H](N(C)C(=O)CC2OCCCO2)C12CCC2
InChIInChI=1S/C16H27NO4/c1-3-19-13-10-12(16(13)6-4-7-16)17(2)14(18)11-15-20-8-5-9-21-15/h12-13,15H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyULVWNDBUZAUISR-STQMWFEESA-N
XLogP1.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-dioxan-2-yl)-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide
CID 124740197
N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-2-(methylamino)acetamide
CID 120705060
2-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylacetamide
CID 119335015
2-(cyclopropylmethylamino)-N-(3-ethoxyspiro[3.4]octan-1-yl)-N-methylacetamide
CID 119800300
N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 95635324
2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119186359
(2S)-2-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)-N-methylpropanamide;hydrochloride
CID 119333090
4-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylbutanamide;hydrochloride
CID 119335024
N-(3-ethoxyspiro[3.4]octan-1-yl)-N-methyl-2-thiomorpholin-3-ylacetamide
CID 119939729
4-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylpentanamide;hydrochloride
CID 120563393
7-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylheptanamide;hydrochloride
CID 119803589
4-(aminomethyl)-N-[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methylbenzamide
CID 124683871

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide?
The IUPAC name of 2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide (CID 124740198) is 2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide?
The canonical SMILES for 2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide is CCO[C@H]1C[C@H](N(C)C(=O)CC2OCCCO2)C12CCC2.
What is the InChIKey of 2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide?
The InChIKey is ULVWNDBUZAUISR-STQMWFEESA-N. The full InChI is InChI=1S/C16H27NO4/c1-3-19-13-10-12(16(13)6-4-7-16)17(2)14(18)11-15-20-8-5-9-21-15/h12-13,15H,3-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide?
2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide has a molecular weight of 297.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide is sourced from PubChem (CID 124740198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).