(5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one

C18H21NO2 — CID 141427034

IUPAC(5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one
SMILESCC(CC#Cc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1
InChIInChI=1S/C18H21NO2/c1-14(6-5-9-15-7-3-2-4-8-15)17(20)12-10-16-11-13-18(21)19-16/h2-4,7-8,10,12,14,16-17,20H,6,11,13H2,1H3,(H,19,21)/b12-10+/t14?,16-,17+/m0/s1
InChIKeySBVRUIQHHQGGOM-XJAWNIGNSA-N
MW283.37 g/mol
LogP2.26
Rot. Bonds4

About (5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one

(5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one (PubChem CID 141427034) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one
PubChem CID141427034
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one
SMILESCC(CC#Cc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1
InChIInChI=1S/C18H21NO2/c1-14(6-5-9-15-7-3-2-4-8-15)17(20)12-10-16-11-13-18(21)19-16/h2-4,7-8,10,12,14,16-17,20H,6,11,13H2,1H3,(H,19,21)/b12-10+/t14?,16-,17+/m0/s1
InChIKeySBVRUIQHHQGGOM-XJAWNIGNSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one (CID 141427034) is (5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one is CC(CC#Cc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one?
The InChIKey is SBVRUIQHHQGGOM-XJAWNIGNSA-N. The full InChI is InChI=1S/C18H21NO2/c1-14(6-5-9-15-7-3-2-4-8-15)17(20)12-10-16-11-13-18(21)19-16/h2-4,7-8,10,12,14,16-17,20H,6,11,13H2,1H3,(H,19,21)/b12-10+/t14?,16-,17+/m0/s1.
What are the key properties of (5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one?
(5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one has a molecular weight of 283.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 141427034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).