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

C18H27NO6 — CID 67172015

IUPAC2-[(1S,5S,6S)-3-ethyl-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(CC)=C[C@H]21
InChIInChI=1S/C18H27NO6/c1-4-12-6-13-8-18(9-15(20)21,14(13)7-12)10-19-17(23)25-11(3)24-16(22)5-2/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,19,23)(H,20,21)/t11-,13-,14+,18+/m0/s1
InChIKeyLTBLRGFQOLTCAR-XJQUKVTJSA-N
MW353.42 g/mol
LogP2.85
Rot. Bonds8

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

2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 67172015) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID67172015
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name2-[(1S,5S,6S)-3-ethyl-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(CC)=C[C@H]21
InChIInChI=1S/C18H27NO6/c1-4-12-6-13-8-18(9-15(20)21,14(13)7-12)10-19-17(23)25-11(3)24-16(22)5-2/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,19,23)(H,20,21)/t11-,13-,14+,18+/m0/s1
InChIKeyLTBLRGFQOLTCAR-XJQUKVTJSA-N
XLogP2.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.85
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,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 67172015) is 2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5S,6S)-3-ethyl-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(CC)=C[C@H]21.
What is the InChIKey of 2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is LTBLRGFQOLTCAR-XJQUKVTJSA-N. The full InChI is InChI=1S/C18H27NO6/c1-4-12-6-13-8-18(9-15(20)21,14(13)7-12)10-19-17(23)25-11(3)24-16(22)5-2/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,19,23)(H,20,21)/t11-,13-,14+,18+/m0/s1.
What are the key properties of 2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 353.42 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 67172015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).