3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide

C17H21NO3 — CID 95196204

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H21NO3/c19-17(18-14-8-12-1-4-13(14)7-12)6-3-11-2-5-15-16(9-11)21-10-20-15/h2,5,9,12-14H,1,3-4,6-8,10H2,(H,18,19)/t12-,13+,14-/m0/s1
InChIKeyKEXSREBSYXFMKV-MJBXVCDLSA-N
MW287.36 g/mol
LogP2.65
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide (PubChem CID 95196204) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
PubChem CID95196204
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H21NO3/c19-17(18-14-8-12-1-4-13(14)7-12)6-3-11-2-5-15-16(9-11)21-10-20-15/h2,5,9,12-14H,1,3-4,6-8,10H2,(H,18,19)/t12-,13+,14-/m0/s1
InChIKeyKEXSREBSYXFMKV-MJBXVCDLSA-N
XLogP2.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide
CID 125057199
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)propanamide
CID 41454328
3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
CID 114549652
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 172667926
N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methoxy-3-methylphenyl)propanamide
CID 133160744
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-propan-2-ylphenyl)propanamide
CID 41455014
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18556869
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11920739
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 6952618
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 23350355

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide (CID 95196204) is 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)N[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide?
The InChIKey is KEXSREBSYXFMKV-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H21NO3/c19-17(18-14-8-12-1-4-13(14)7-12)6-3-11-2-5-15-16(9-11)21-10-20-15/h2,5,9,12-14H,1,3-4,6-8,10H2,(H,18,19)/t12-,13+,14-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide has a molecular weight of 287.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide is sourced from PubChem (CID 95196204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).