2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C15H21NO6 — CID 53234986

IUPAC2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC(=O)O[C@@H](C)OC(=O)NC[C@@]1(CC(=O)O)C[C@@H]2CC=C[C@@H]21
InChIInChI=1S/C15H21NO6/c1-9(17)21-10(2)22-14(20)16-8-15(7-13(18)19)6-11-4-3-5-12(11)15/h3,5,10-12H,4,6-8H2,1-2H3,(H,16,20)(H,18,19)/t10-,11+,12+,15+/m1/s1
InChIKeyHNHIPHHQDXTSEK-YXMPFFBPSA-N
MW311.33 g/mol
LogP1.68
Rot. Bonds6

About 2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 53234986) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID53234986
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC(=O)O[C@@H](C)OC(=O)NC[C@@]1(CC(=O)O)C[C@@H]2CC=C[C@@H]21
InChIInChI=1S/C15H21NO6/c1-9(17)21-10(2)22-14(20)16-8-15(7-13(18)19)6-11-4-3-5-12(11)15/h3,5,10-12H,4,6-8H2,1-2H3,(H,16,20)(H,18,19)/t10-,11+,12+,15+/m1/s1
InChIKeyHNHIPHHQDXTSEK-YXMPFFBPSA-N
XLogP1.68
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 53234986) is 2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CC(=O)O[C@@H](C)OC(=O)NC[C@@]1(CC(=O)O)C[C@@H]2CC=C[C@@H]21.
What is the InChIKey of 2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is HNHIPHHQDXTSEK-YXMPFFBPSA-N. The full InChI is InChI=1S/C15H21NO6/c1-9(17)21-10(2)22-14(20)16-8-15(7-13(18)19)6-11-4-3-5-12(11)15/h3,5,10-12H,4,6-8H2,1-2H3,(H,16,20)(H,18,19)/t10-,11+,12+,15+/m1/s1.
What are the key properties of 2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 311.33 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6R)-6-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 53234986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).