(1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H21NO3 — CID 166289833

IUPAC(1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=C1CC(CC(=O)N[C@@H]2C[C@H]3C[C@@H]2C[C@H]3C(=O)O)C1
InChIInChI=1S/C15H21NO3/c1-8-2-9(3-8)4-14(17)16-13-7-10-5-11(13)6-12(10)15(18)19/h9-13H,1-7H2,(H,16,17)(H,18,19)/t10-,11-,12-,13-/m1/s1
InChIKeySPAPRDNVVDSFCY-FDYHWXHSSA-N
MW263.34 g/mol
LogP1.96
Rot. Bonds4

About (1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 166289833) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID166289833
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=C1CC(CC(=O)N[C@@H]2C[C@H]3C[C@@H]2C[C@H]3C(=O)O)C1
InChIInChI=1S/C15H21NO3/c1-8-2-9(3-8)4-14(17)16-13-7-10-5-11(13)6-12(10)15(18)19/h9-13H,1-7H2,(H,16,17)(H,18,19)/t10-,11-,12-,13-/m1/s1
InChIKeySPAPRDNVVDSFCY-FDYHWXHSSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.96
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,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 166289833) is (1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is C=C1CC(CC(=O)N[C@@H]2C[C@H]3C[C@@H]2C[C@H]3C(=O)O)C1.
What is the InChIKey of (1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SPAPRDNVVDSFCY-FDYHWXHSSA-N. The full InChI is InChI=1S/C15H21NO3/c1-8-2-9(3-8)4-14(17)16-13-7-10-5-11(13)6-12(10)15(18)19/h9-13H,1-7H2,(H,16,17)(H,18,19)/t10-,11-,12-,13-/m1/s1.
What are the key properties of (1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 166289833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).