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

C15H17NO3 — CID 7047583

IUPAC(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H17NO3/c17-15(12-6-9-1-2-10(12)5-9)16-11-3-4-13-14(7-11)19-8-18-13/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,16,17)/t9-,10-,12+/m0/s1
InChIKeyLMZHJGJBWNADBA-JBLDHEPKSA-N
MW259.30 g/mol
LogP2.79
Rot. Bonds2

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

(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 7047583) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is (1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID7047583
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H17NO3/c17-15(12-6-9-1-2-10(12)5-9)16-11-3-4-13-14(7-11)19-8-18-13/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,16,17)/t9-,10-,12+/m0/s1
InChIKeyLMZHJGJBWNADBA-JBLDHEPKSA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079799
N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51262064
(1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11881003
(1R,2R,4R)-N-(3-chloro-4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51027350
(1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 100594159
N-(1,3-benzodioxol-5-yl)oxolane-3-carboxamide
CID 110863146
1-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143748
(1R,2S,4S)-N-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11905183
N-[4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124816
3-amino-N-(1,3-benzodioxol-5-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119668947
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 11932194
N-(3-cyano-4-fluorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 55057825

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide (CID 7047583) is (1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is LMZHJGJBWNADBA-JBLDHEPKSA-N. The full InChI is InChI=1S/C15H17NO3/c17-15(12-6-9-1-2-10(12)5-9)16-11-3-4-13-14(7-11)19-8-18-13/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,16,17)/t9-,10-,12+/m0/s1.
What are the key properties of (1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 259.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 7047583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).