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

C16H23NO3 — CID 99726372

IUPAC(1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)C1
InChIInChI=1S/C16H23NO3/c1-9-5-10(2)8-17(7-9)15(18)13-11-3-4-12(6-11)14(13)16(19)20/h3-4,9-14H,5-8H2,1-2H3,(H,19,20)/t9-,10-,11-,12+,13-,14+/m1/s1
InChIKeyKLGMBMDYWUJPHD-HUXGKSLCSA-N
MW277.36 g/mol
LogP2.01
Rot. Bonds2

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

(1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 99726372) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID99726372
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)C1
InChIInChI=1S/C16H23NO3/c1-9-5-10(2)8-17(7-9)15(18)13-11-3-4-12(6-11)14(13)16(19)20/h3-4,9-14H,5-8H2,1-2H3,(H,19,20)/t9-,10-,11-,12+,13-,14+/m1/s1
InChIKeyKLGMBMDYWUJPHD-HUXGKSLCSA-N
XLogP2.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.01
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,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98042850
3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114543519
(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551
3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11837919
(2R,3S)-3-(4-hydroxypiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091475
3-(4-propylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43346063
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
3-(2-ethylmorpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43562554
3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114797251
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3625691
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61405617

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 99726372) is (1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)C1.
What is the InChIKey of (1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KLGMBMDYWUJPHD-HUXGKSLCSA-N. The full InChI is InChI=1S/C16H23NO3/c1-9-5-10(2)8-17(7-9)15(18)13-11-3-4-12(6-11)14(13)16(19)20/h3-4,9-14H,5-8H2,1-2H3,(H,19,20)/t9-,10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 99726372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).