(2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H23NO4 — CID 106142150

IUPAC(2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(CCO)CNC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C15H23NO4/c1-15(2,5-6-17)8-16-13(18)11-9-3-4-10(7-9)12(11)14(19)20/h3-4,9-12,17H,5-8H2,1-2H3,(H,16,18)(H,19,20)/t9?,10?,11-,12+/m0/s1
InChIKeyVIMMAVAKIPRQGQ-MMVSWEMESA-N
MW281.35 g/mol
LogP1.03
Rot. Bonds6

About (2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 106142150) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID106142150
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(CCO)CNC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C15H23NO4/c1-15(2,5-6-17)8-16-13(18)11-9-3-4-10(7-9)12(11)14(19)20/h3-4,9-12,17H,5-8H2,1-2H3,(H,16,18)(H,19,20)/t9?,10?,11-,12+/m0/s1
InChIKeyVIMMAVAKIPRQGQ-MMVSWEMESA-N
XLogP1.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106252407
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 115515744
3-(2,3,3-trimethylbutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 83142114
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 66090597
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091575
3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114174147
3-[[(2S)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214745
3-[(2-methylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113463671
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 106142150) is (2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(CCO)CNC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VIMMAVAKIPRQGQ-MMVSWEMESA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,5-6-17)8-16-13(18)11-9-3-4-10(7-9)12(11)14(19)20/h3-4,9-12,17H,5-8H2,1-2H3,(H,16,18)(H,19,20)/t9?,10?,11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 106142150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).