cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C16H25NO3 — CID 696824

IUPACcis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCCC1=CCCCC1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H25NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2,(H,17,18)(H,19,20)/t13-,14+/m0/s1
InChIKeyRGSAKBVUFAWDKJ-UONOGXRCSA-N
MW279.38 g/mol
LogP2.88
Rot. Bonds5

About cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 696824) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID696824
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namecis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCCC1=CCCCC1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H25NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2,(H,17,18)(H,19,20)/t13-,14+/m0/s1
InChIKeyRGSAKBVUFAWDKJ-UONOGXRCSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.88
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 cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 696824) is cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(NCCC1=CCCCC1)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RGSAKBVUFAWDKJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H25NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2,(H,17,18)(H,19,20)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 696824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).