(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H25NO3 — CID 124717093

IUPAC(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H25NO3/c1-10(15-9-11-6-7-12(15)8-11)18-16(19)13-4-2-3-5-14(13)17(20)21/h2-3,10-15H,4-9H2,1H3,(H,18,19)(H,20,21)/t10-,11-,12-,13+,14+,15+/m0/s1
InChIKeyVXANJAOEFBXQBZ-PKCACUDHSA-N
MW291.39 g/mol
LogP2.59
Rot. Bonds4

About (1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 124717093) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID124717093
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H25NO3/c1-10(15-9-11-6-7-12(15)8-11)18-16(19)13-4-2-3-5-14(13)17(20)21/h2-3,10-15H,4-9H2,1H3,(H,18,19)(H,20,21)/t10-,11-,12-,13+,14+,15+/m0/s1
InChIKeyVXANJAOEFBXQBZ-PKCACUDHSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.59
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

2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977834
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549827
(1S,6R)-6-(1-cyclopropylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962000
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
(1S,2S,3R,4S)-3-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124712417
(3S,4S)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 114084659
(1R,2R,3R,4R)-3-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124768087
(1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962744
(1R,2R,3R,4S)-3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100705876
(1S,2R,3S,4S)-3-[[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98271604
(1R,2R,3R,4S)-3-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100705884
(1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962479

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 124717093) is (1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is C[C@H](NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VXANJAOEFBXQBZ-PKCACUDHSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10(15-9-11-6-7-12(15)8-11)18-16(19)13-4-2-3-5-14(13)17(20)21/h2-3,10-15H,4-9H2,1H3,(H,18,19)(H,20,21)/t10-,11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 124717093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).