(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C14H16N2O4 — CID 70879765

IUPAC(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCc2ccncc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H16N2O4/c17-13(16-7-8-3-5-15-6-4-8)11-9-1-2-10(20-9)12(11)14(18)19/h3-6,9-12H,1-2,7H2,(H,16,17)(H,18,19)/t9-,10+,11?,12?/m1/s1
InChIKeySADJDRDGZDWLOM-QKEWWQLBSA-N
MW276.29 g/mol
LogP0.58
Rot. Bonds4

About (1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 70879765) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID70879765
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCc2ccncc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H16N2O4/c17-13(16-7-8-3-5-15-6-4-8)11-9-1-2-10(20-9)12(11)14(18)19/h3-6,9-12H,1-2,7H2,(H,16,17)(H,18,19)/t9-,10+,11?,12?/m1/s1
InChIKeySADJDRDGZDWLOM-QKEWWQLBSA-N
XLogP0.58
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18555782
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124578062
(1R,2R,3R,4S)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1294276
(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724780
3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid
CID 167865000
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642307
(1S,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52944503
(1S,2R,3R,4S)-3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98183284
cis-(1S,2R)-2-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 676939
(1S,2R,3R,4R)-3-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 29011567
(1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124717628
3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4195032

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 70879765) is (1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C(C(=O)NCc2ccncc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SADJDRDGZDWLOM-QKEWWQLBSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-13(16-7-8-3-5-15-6-4-8)11-9-1-2-10(20-9)12(11)14(18)19/h3-6,9-12H,1-2,7H2,(H,16,17)(H,18,19)/t9-,10+,11?,12?/m1/s1.
What are the key properties of (1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 70879765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).