(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C17H19NO5 — CID 51418234

IUPAC(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO5/c19-16(14-9-1-2-10(7-9)15(14)17(20)21)18-11-3-4-12-13(8-11)23-6-5-22-12/h3-4,8-10,14-15H,1-2,5-7H2,(H,18,19)(H,20,21)/t9-,10+,14+,15+/m1/s1
InChIKeyCZQDHPQTMYYWFI-QPNXVFALSA-N
MW317.34 g/mol
LogP2.14
Rot. Bonds3

About (1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51418234) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51418234
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO5/c19-16(14-9-1-2-10(7-9)15(14)17(20)21)18-11-3-4-12-13(8-11)23-6-5-22-12/h3-4,8-10,14-15H,1-2,5-7H2,(H,18,19)(H,20,21)/t9-,10+,14+,15+/m1/s1
InChIKeyCZQDHPQTMYYWFI-QPNXVFALSA-N
XLogP2.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510989
(1S,2S,3R,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293033
(1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11881003
(1S,2R,3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98118784
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
(1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100821052
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124553066
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 757856
3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887460
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 110190846
3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17386945

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51418234) is (1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CZQDHPQTMYYWFI-QPNXVFALSA-N. The full InChI is InChI=1S/C17H19NO5/c19-16(14-9-1-2-10(7-9)15(14)17(20)21)18-11-3-4-12-13(8-11)23-6-5-22-12/h3-4,8-10,14-15H,1-2,5-7H2,(H,18,19)(H,20,21)/t9-,10+,14+,15+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51418234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).