(1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid

C13H19NO4 — CID 138027310

IUPAC(1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C(COC1CC1)N[C@H]1C[C@H]2CC(C(=O)O)C[C@H]21
InChIInChI=1S/C13H19NO4/c15-12(6-18-9-1-2-9)14-11-5-7-3-8(13(16)17)4-10(7)11/h7-11H,1-6H2,(H,14,15)(H,16,17)/t7-,8?,10-,11+/m1/s1
InChIKeyDIHHRGRRECKOOU-IKBIKEAHSA-N
MW253.30 g/mol
LogP0.78
Rot. Bonds5

About (1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid

(1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 138027310) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID138027310
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESO=C(COC1CC1)N[C@H]1C[C@H]2CC(C(=O)O)C[C@H]21
InChIInChI=1S/C13H19NO4/c15-12(6-18-9-1-2-9)14-11-5-7-3-8(13(16)17)4-10(7)11/h7-11H,1-6H2,(H,14,15)(H,16,17)/t7-,8?,10-,11+/m1/s1
InChIKeyDIHHRGRRECKOOU-IKBIKEAHSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid (CID 138027310) is (1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid is O=C(COC1CC1)N[C@H]1C[C@H]2CC(C(=O)O)C[C@H]21.
What is the InChIKey of (1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is DIHHRGRRECKOOU-IKBIKEAHSA-N. The full InChI is InChI=1S/C13H19NO4/c15-12(6-18-9-1-2-9)14-11-5-7-3-8(13(16)17)4-10(7)11/h7-11H,1-6H2,(H,14,15)(H,16,17)/t7-,8?,10-,11+/m1/s1.
What are the key properties of (1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
(1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 138027310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).