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

C15H21NO3 — CID 98042850

IUPAC(1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C15H21NO3/c1-9-4-6-16(7-5-9)14(17)12-10-2-3-11(8-10)13(12)15(18)19/h2-3,9-13H,4-8H2,1H3,(H,18,19)/t10-,11-,12-,13-/m0/s1
InChIKeyGNOUJHHHVHESEW-CYDGBPFRSA-N
MW263.34 g/mol
LogP1.77
Rot. Bonds2

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

(1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98042850) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98042850
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C15H21NO3/c1-9-4-6-16(7-5-9)14(17)12-10-2-3-11(8-10)13(12)15(18)19/h2-3,9-13H,4-8H2,1H3,(H,18,19)/t10-,11-,12-,13-/m0/s1
InChIKeyGNOUJHHHVHESEW-CYDGBPFRSA-N
XLogP1.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99726372
(2R,3S)-3-(4-hydroxypiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091475
(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551
3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114543519
3-(4-propylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43346063
3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114797251
(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 756892
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 129375300
3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61405617
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2S,3R,4R)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140474

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98042850) is (1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of (1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GNOUJHHHVHESEW-CYDGBPFRSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-4-6-16(7-5-9)14(17)12-10-2-3-11(8-10)13(12)15(18)19/h2-3,9-13H,4-8H2,1H3,(H,18,19)/t10-,11-,12-,13-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98042850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).