N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide

C17H20N2O4 — CID 11940962

IUPACN'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O4/c20-16(8-13-6-10-1-2-11(13)5-10)18-19-17(21)12-3-4-14-15(7-12)23-9-22-14/h3-4,7,10-11,13H,1-2,5-6,8-9H2,(H,18,20)(H,19,21)/t10-,11+,13+/m0/s1
InChIKeyULRGQTOWWGVPOM-DMDPSCGWSA-N
MW316.36 g/mol
LogP2.00
Rot. Bonds3

About N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide

N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 11940962) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID11940962
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC NameN'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O4/c20-16(8-13-6-10-1-2-11(13)5-10)18-19-17(21)12-3-4-14-15(7-12)23-9-22-14/h3-4,7,10-11,13H,1-2,5-6,8-9H2,(H,18,20)(H,19,21)/t10-,11+,13+/m0/s1
InChIKeyULRGQTOWWGVPOM-DMDPSCGWSA-N
XLogP2.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275355
N'-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9273889
N'-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9273888
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552
N-(1,3-benzodioxol-5-yl)-2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzamide
CID 4792947
5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide
CID 11923508
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 11932194
N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 98220984
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 43004341
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bicyclo[2.2.1]heptanyl)-N-methylacetamide
CID 51190190
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 11919731

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide (CID 11940962) is N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide is O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is ULRGQTOWWGVPOM-DMDPSCGWSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-16(8-13-6-10-1-2-11(13)5-10)18-19-17(21)12-3-4-14-15(7-12)23-9-22-14/h3-4,7,10-11,13H,1-2,5-6,8-9H2,(H,18,20)(H,19,21)/t10-,11+,13+/m0/s1.
What are the key properties of N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 316.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 11940962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).