ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate

C14H23NO3 — CID 54016708

IUPACethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C[C@H]2CCCCCC[C@H]21
InChIInChI=1S/C14H23NO3/c1-2-18-14(17)10-15-12-8-6-4-3-5-7-11(12)9-13(15)16/h11-12H,2-10H2,1H3/t11-,12-/m1/s1
InChIKeyKWCYHKWJMAAJRF-VXGBXAGGSA-N
MW253.34 g/mol
LogP2.12
Rot. Bonds3

About ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate

ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate (PubChem CID 54016708) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate
PubChem CID54016708
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C[C@H]2CCCCCC[C@H]21
InChIInChI=1S/C14H23NO3/c1-2-18-14(17)10-15-12-8-6-4-3-5-7-11(12)9-13(15)16/h11-12H,2-10H2,1H3/t11-,12-/m1/s1
InChIKeyKWCYHKWJMAAJRF-VXGBXAGGSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate (CID 54016708) is ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate is CCOC(=O)CN1C(=O)C[C@H]2CCCCCC[C@H]21.
What is the InChIKey of ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate?
The InChIKey is KWCYHKWJMAAJRF-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-18-14(17)10-15-12-8-6-4-3-5-7-11(12)9-13(15)16/h11-12H,2-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate?
ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate has a molecular weight of 253.34 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,9aR)-2-oxo-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]pyrrol-1-yl]acetate is sourced from PubChem (CID 54016708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).