(1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C20H29NO3 — CID 1350144

IUPAC(1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H29NO3/c1-12(2)16-14-8-9-15(16)18(20(23)24)17(14)19(22)21-11-10-13-6-4-3-5-7-13/h6,14-15,17-18H,3-5,7-11H2,1-2H3,(H,21,22)(H,23,24)/t14-,15+,17-,18-/m1/s1
InChIKeyZTUAJOYALITIFU-CYGHRXIMSA-N
MW331.46 g/mol
LogP3.69
Rot. Bonds5

About (1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 1350144) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID1350144
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H29NO3/c1-12(2)16-14-8-9-15(16)18(20(23)24)17(14)19(22)21-11-10-13-6-4-3-5-7-13/h6,14-15,17-18H,3-5,7-11H2,1-2H3,(H,21,22)(H,23,24)/t14-,15+,17-,18-/m1/s1
InChIKeyZTUAJOYALITIFU-CYGHRXIMSA-N
XLogP3.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.69
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,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 1350144) is (1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)NCCC1=CCCCC1.
What is the InChIKey of (1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZTUAJOYALITIFU-CYGHRXIMSA-N. The full InChI is InChI=1S/C20H29NO3/c1-12(2)16-14-8-9-15(16)18(20(23)24)17(14)19(22)21-11-10-13-6-4-3-5-7-13/h6,14-15,17-18H,3-5,7-11H2,1-2H3,(H,21,22)(H,23,24)/t14-,15+,17-,18-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 1350144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).