[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate

C15H19NO5 — CID 155350859

IUPAC[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate
SMILESO=C(OCC1[C@H]2CCC#CCC[C@@H]12)ON1C(=O)CCC1O
InChIInChI=1S/C15H19NO5/c17-13-7-8-14(18)16(13)21-15(19)20-9-12-10-5-3-1-2-4-6-11(10)12/h10-13,17H,3-9H2/t10-,11+,12?,13?
InChIKeyMSQTWXQCEBRYJQ-MPEURRAXSA-N
MW293.32 g/mol
LogP1.43
Rot. Bonds3

About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate (PubChem CID 155350859) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate
PubChem CID155350859
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate
SMILESO=C(OCC1[C@H]2CCC#CCC[C@@H]12)ON1C(=O)CCC1O
InChIInChI=1S/C15H19NO5/c17-13-7-8-14(18)16(13)21-15(19)20-9-12-10-5-3-1-2-4-6-11(10)12/h10-13,17H,3-9H2/t10-,11+,12?,13?
InChIKeyMSQTWXQCEBRYJQ-MPEURRAXSA-N
XLogP1.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate?
The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate (CID 155350859) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate?
The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate is O=C(OCC1[C@H]2CCC#CCC[C@@H]12)ON1C(=O)CCC1O.
What is the InChIKey of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate?
The InChIKey is MSQTWXQCEBRYJQ-MPEURRAXSA-N. The full InChI is InChI=1S/C15H19NO5/c17-13-7-8-14(18)16(13)21-15(19)20-9-12-10-5-3-1-2-4-6-11(10)12/h10-13,17H,3-9H2/t10-,11+,12?,13?.
What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate?
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate has a molecular weight of 293.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 155350859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).