(1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C17H25NO3 — CID 841716

IUPAC(1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C17H25NO3/c19-16(18-9-8-11-4-2-1-3-5-11)14-12-6-7-13(10-12)15(14)17(20)21/h4,12-15H,1-3,5-10H2,(H,18,19)(H,20,21)/t12-,13+,14-,15-/m0/s1
InChIKeyBJWCSXUZTHCWID-XGUBFFRZSA-N
MW291.39 g/mol
LogP2.74
Rot. Bonds5

About (1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 841716) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID841716
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C17H25NO3/c19-16(18-9-8-11-4-2-1-3-5-11)14-12-6-7-13(10-12)15(14)17(20)21/h4,12-15H,1-3,5-10H2,(H,18,19)(H,20,21)/t12-,13+,14-,15-/m0/s1
InChIKeyBJWCSXUZTHCWID-XGUBFFRZSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 841716) is (1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)NCCC1=CCCCC1.
What is the InChIKey of (1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BJWCSXUZTHCWID-XGUBFFRZSA-N. The full InChI is InChI=1S/C17H25NO3/c19-16(18-9-8-11-4-2-1-3-5-11)14-12-6-7-13(10-12)15(14)17(20)21/h4,12-15H,1-3,5-10H2,(H,18,19)(H,20,21)/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 841716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).