(1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate

C16H16NO5- — CID 11881003

IUPAC(1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C16H17NO5/c18-15(13-8-1-2-9(5-8)14(13)16(19)20)17-10-3-4-11-12(6-10)22-7-21-11/h3-4,6,8-9,13-14H,1-2,5,7H2,(H,17,18)(H,19,20)/p-1/t8-,9+,13-,14+/m1/s1
InChIKeyWHGLHSHSJOVYAE-VQSQSKOLSA-M
MW302.31 g/mol
LogP0.77
Rot. Bonds3

About (1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11881003) has the molecular formula C16H16NO5- and a molecular weight of 302.31 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11881003
Molecular FormulaC16H16NO5-
Molecular Weight302.31 g/mol
Exact Mass302.10
IUPAC Name(1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C16H17NO5/c18-15(13-8-1-2-9(5-8)14(13)16(19)20)17-10-3-4-11-12(6-10)22-7-21-11/h3-4,6,8-9,13-14H,1-2,5,7H2,(H,17,18)(H,19,20)/p-1/t8-,9+,13-,14+/m1/s1
InChIKeyWHGLHSHSJOVYAE-VQSQSKOLSA-M
XLogP0.77
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51418234
(1S,2S,3R,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293033
(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7047583
(1S,2S,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079799
(1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23308528
3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887460
3-amino-N-(1,3-benzodioxol-5-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119668947
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(1,3-benzodioxol-5-yl)oxolane-3-carboxamide
CID 110863146
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
1-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143748

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 11881003) is (1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate is O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WHGLHSHSJOVYAE-VQSQSKOLSA-M. The full InChI is InChI=1S/C16H17NO5/c18-15(13-8-1-2-9(5-8)14(13)16(19)20)17-10-3-4-11-12(6-10)22-7-21-11/h3-4,6,8-9,13-14H,1-2,5,7H2,(H,17,18)(H,19,20)/p-1/t8-,9+,13-,14+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 302.31 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11881003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).