(1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H19NO4 — CID 100761821

IUPAC(1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@H]1CCCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2O3)C1
InChIInChI=1S/C14H19NO4/c1-8-3-2-6-15(7-8)13(16)11-9-4-5-10(19-9)12(11)14(17)18/h4-5,8-12H,2-3,6-7H2,1H3,(H,17,18)/t8-,9-,10+,11-,12-/m0/s1
InChIKeyMUDIFKFPMJRUPI-SVNGYHJRSA-N
MW265.31 g/mol
LogP0.90
Rot. Bonds2

About (1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100761821) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100761821
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@H]1CCCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2O3)C1
InChIInChI=1S/C14H19NO4/c1-8-3-2-6-15(7-8)13(16)11-9-4-5-10(19-9)12(11)14(17)18/h4-5,8-12H,2-3,6-7H2,1H3,(H,17,18)/t8-,9-,10+,11-,12-/m0/s1
InChIKeyMUDIFKFPMJRUPI-SVNGYHJRSA-N
XLogP0.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11837919
(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713500
(1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 160702514
(1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741908
3-methylpiperidine-1-carboxylic acid
CID 22047728
(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 88882136
3-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63790111
cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 122066663
(1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715734
(1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98149904

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100761821) is (1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@H]1CCCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2O3)C1.
What is the InChIKey of (1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MUDIFKFPMJRUPI-SVNGYHJRSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8-3-2-6-15(7-8)13(16)11-9-4-5-10(19-9)12(11)14(17)18/h4-5,8-12H,2-3,6-7H2,1H3,(H,17,18)/t8-,9-,10+,11-,12-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100761821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).