[(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate

C20H27NO5 — CID 134877440

IUPAC[(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)N(CC(C)(C)/C=C/COCc2ccccc2)C1O
InChIInChI=1S/C20H27NO5/c1-15(22)26-17-12-18(23)21(19(17)24)14-20(2,3)10-7-11-25-13-16-8-5-4-6-9-16/h4-10,17,19,24H,11-14H2,1-3H3/b10-7+/t17-,19?/m1/s1
InChIKeyTVORNJLEKXXHIR-MMBGQALZSA-N
MW361.44 g/mol
LogP2.27
Rot. Bonds8

About [(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate

[(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate (PubChem CID 134877440) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate
PubChem CID134877440
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)N(CC(C)(C)/C=C/COCc2ccccc2)C1O
InChIInChI=1S/C20H27NO5/c1-15(22)26-17-12-18(23)21(19(17)24)14-20(2,3)10-7-11-25-13-16-8-5-4-6-9-16/h4-10,17,19,24H,11-14H2,1-3H3/b10-7+/t17-,19?/m1/s1
InChIKeyTVORNJLEKXXHIR-MMBGQALZSA-N
XLogP2.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate (CID 134877440) is [(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1CC(=O)N(CC(C)(C)/C=C/COCc2ccccc2)C1O.
What is the InChIKey of [(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is TVORNJLEKXXHIR-MMBGQALZSA-N. The full InChI is InChI=1S/C20H27NO5/c1-15(22)26-17-12-18(23)21(19(17)24)14-20(2,3)10-7-11-25-13-16-8-5-4-6-9-16/h4-10,17,19,24H,11-14H2,1-3H3/b10-7+/t17-,19?/m1/s1.
What are the key properties of [(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate?
[(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 361.44 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(E)-2,2-dimethyl-5-phenylmethoxypent-3-enyl]-2-hydroxy-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 134877440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).