1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one

C18H26N2O2 — CID 98165214

IUPAC1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C[C@H]1CCCCN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H26N2O2/c21-17-5-3-8-19(17)12-15-4-1-2-9-20(15)18(22)16-11-13-6-7-14(16)10-13/h6-7,13-16H,1-5,8-12H2/t13-,14-,15+,16+/m0/s1
InChIKeyPJOKVFOLMGZFIH-CAOSSQGBSA-N
MW302.42 g/mol
LogP2.20
Rot. Bonds3

About 1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one

1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one (PubChem CID 98165214) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one
PubChem CID98165214
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C[C@H]1CCCCN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H26N2O2/c21-17-5-3-8-19(17)12-15-4-1-2-9-20(15)18(22)16-11-13-6-7-14(16)10-13/h6-7,13-16H,1-5,8-12H2/t13-,14-,15+,16+/m0/s1
InChIKeyPJOKVFOLMGZFIH-CAOSSQGBSA-N
XLogP2.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one (CID 98165214) is 1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one is O=C1CCCN1C[C@H]1CCCCN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is PJOKVFOLMGZFIH-CAOSSQGBSA-N. The full InChI is InChI=1S/C18H26N2O2/c21-17-5-3-8-19(17)12-15-4-1-2-9-20(15)18(22)16-11-13-6-7-14(16)10-13/h6-7,13-16H,1-5,8-12H2/t13-,14-,15+,16+/m0/s1.
What are the key properties of 1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one?
1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 302.42 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 98165214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).