(2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide

C17H21N3O4 — CID 97372544

IUPAC(2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
SMILESCN(C)C(=O)N1CC[C@]2(C[C@@H]2C(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H21N3O4/c1-19(2)16(22)20-6-5-17(9-20)8-12(17)15(21)18-11-3-4-13-14(7-11)24-10-23-13/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,21)/t12-,17+/m1/s1
InChIKeyMKUWCHVTUMFWPD-PXAZEXFGSA-N
MW331.37 g/mol
LogP1.75
Rot. Bonds2

About (2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide

(2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide (PubChem CID 97372544) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide.

Molecular Properties

Compound Name(2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
PubChem CID97372544
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
SMILESCN(C)C(=O)N1CC[C@]2(C[C@@H]2C(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H21N3O4/c1-19(2)16(22)20-6-5-17(9-20)8-12(17)15(21)18-11-3-4-13-14(7-11)24-10-23-13/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,21)/t12-,17+/m1/s1
InChIKeyMKUWCHVTUMFWPD-PXAZEXFGSA-N
XLogP1.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide
CID 131661543
(2R,3S)-5-N,5-N-dimethyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97396660
(2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493444
N-(1,3-benzodioxol-5-yl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126467498
(2S)-N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125175405
6-[2-(1,3-benzodioxol-5-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 45178295
6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45165890
N-(1,3-benzodioxol-5-yl)-3-methyl-1-propanoylpyrrolidine-3-carboxamide
CID 46948593
(2S,3S)-5-benzoyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492919
(2S,3R)-5-benzoyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492920
4-N-(1,3-benzodioxol-5-yl)-1-N-ethyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 166188583
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The IUPAC name of (2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide (CID 97372544) is (2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide.
What is the SMILES notation for (2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The canonical SMILES for (2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide is CN(C)C(=O)N1CC[C@]2(C[C@@H]2C(=O)Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The InChIKey is MKUWCHVTUMFWPD-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-19(2)16(22)20-6-5-17(9-20)8-12(17)15(21)18-11-3-4-13-14(7-11)24-10-23-13/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,21)/t12-,17+/m1/s1.
What are the key properties of (2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
(2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide has a molecular weight of 331.37 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide is sourced from PubChem (CID 97372544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).