(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H27NO3 — CID 124717305

IUPAC(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC[C@@H](C)N(C(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)[C@@H](C)CC
InChIInChI=1S/C17H27NO3/c1-5-10(3)18(11(4)6-2)16(19)14-12-7-8-13(9-12)15(14)17(20)21/h7-8,10-15H,5-6,9H2,1-4H3,(H,20,21)/t10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyWLIDIKLNUTUYIS-PMKSJIGOSA-N
MW293.41 g/mol
LogP2.93
Rot. Bonds6

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

(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124717305) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124717305
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC[C@@H](C)N(C(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)[C@@H](C)CC
InChIInChI=1S/C17H27NO3/c1-5-10(3)18(11(4)6-2)16(19)14-12-7-8-13(9-12)15(14)17(20)21/h7-8,10-15H,5-6,9H2,1-4H3,(H,20,21)/t10-,11+,12-,13-,14+,15+/m0/s1
InChIKeyWLIDIKLNUTUYIS-PMKSJIGOSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124717305) is (1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC[C@@H](C)N(C(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)[C@@H](C)CC.
What is the InChIKey of (1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WLIDIKLNUTUYIS-PMKSJIGOSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-10(3)18(11(4)6-2)16(19)14-12-7-8-13(9-12)15(14)17(20)21/h7-8,10-15H,5-6,9H2,1-4H3,(H,20,21)/t10-,11+,12-,13-,14+,15+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124717305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).