(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H23NO3 — CID 114092865

IUPAC(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO3/c1-8(15(2,3)4)16-13(17)11-9-5-6-10(7-9)12(11)14(18)19/h5-6,8-12H,7H2,1-4H3,(H,16,17)(H,18,19)/t8?,9?,10?,11-,12+/m0/s1
InChIKeyPZFCOZAQFLIXOX-AHGUJYFHSA-N
MW265.35 g/mol
LogP2.06
Rot. Bonds3

About (2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114092865) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114092865
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO3/c1-8(15(2,3)4)16-13(17)11-9-5-6-10(7-9)12(11)14(18)19/h5-6,8-12H,7H2,1-4H3,(H,16,17)(H,18,19)/t8?,9?,10?,11-,12+/m0/s1
InChIKeyPZFCOZAQFLIXOX-AHGUJYFHSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 79254315
3-(2,3,3-trimethylbutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 83142114
(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81390788
3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 65314999
(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310901
3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113466339
3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 82719747
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091864
(1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99773931

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114092865) is (2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(NC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O)C(C)(C)C.
What is the InChIKey of (2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PZFCOZAQFLIXOX-AHGUJYFHSA-N. The full InChI is InChI=1S/C15H23NO3/c1-8(15(2,3)4)16-13(17)11-9-5-6-10(7-9)12(11)14(18)19/h5-6,8-12H,7H2,1-4H3,(H,16,17)(H,18,19)/t8?,9?,10?,11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114092865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).