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

C16H23NO6 — CID 53234989

IUPAC2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NC[C@@]1(CC(=O)O)C[C@@H]2CC=C[C@@H]21
InChIInChI=1S/C16H23NO6/c1-3-14(20)22-10(2)23-15(21)17-9-16(8-13(18)19)7-11-5-4-6-12(11)16/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,17,21)(H,18,19)/t10-,11-,12-,16-/m0/s1
InChIKeyNSUPIJYXZFFRSE-YWDSYVAPSA-N
MW325.36 g/mol
LogP2.07
Rot. Bonds7

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

2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 53234989) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID53234989
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NC[C@@]1(CC(=O)O)C[C@@H]2CC=C[C@@H]21
InChIInChI=1S/C16H23NO6/c1-3-14(20)22-10(2)23-15(21)17-9-16(8-13(18)19)7-11-5-4-6-12(11)16/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,17,21)(H,18,19)/t10-,11-,12-,16-/m0/s1
InChIKeyNSUPIJYXZFFRSE-YWDSYVAPSA-N
XLogP2.07
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.07
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-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 53234989) is 2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CCC(=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-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is NSUPIJYXZFFRSE-YWDSYVAPSA-N. The full InChI is InChI=1S/C16H23NO6/c1-3-14(20)22-10(2)23-15(21)17-9-16(8-13(18)19)7-11-5-4-6-12(11)16/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,17,21)(H,18,19)/t10-,11-,12-,16-/m0/s1.
What are the key properties of 2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5R,6R)-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 325.36 g/mol, XLogP of 2.07, 7 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-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 53234989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).