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

C14H21NO4 — CID 98119148

IUPAC(1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NC2CCCCC2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C14H21NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h8-12H,1-7H2,(H,15,16)(H,17,18)/t9-,10-,11-,12-/m0/s1
InChIKeyZAWJFWINTRTJRS-BJDJZHNGSA-N
MW267.32 g/mol
LogP1.31
Rot. Bonds3

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

(1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98119148) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98119148
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NC2CCCCC2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C14H21NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h8-12H,1-7H2,(H,15,16)(H,17,18)/t9-,10-,11-,12-/m0/s1
InChIKeyZAWJFWINTRTJRS-BJDJZHNGSA-N
XLogP1.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98119148) is (1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)NC2CCCCC2)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZAWJFWINTRTJRS-BJDJZHNGSA-N. The full InChI is InChI=1S/C14H21NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h8-12H,1-7H2,(H,15,16)(H,17,18)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98119148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).