1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione

C22H31NO4 — CID 10407013

IUPAC1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1ccc(O)cc1
InChIInChI=1S/C22H31NO4/c1-4-22(2,3)20(26)21(27)23-15-7-9-18(23)19(25)10-6-5-8-16-11-13-17(24)14-12-16/h11-14,18,24H,4-10,15H2,1-3H3/t18-/m0/s1
InChIKeyKSUABKWXHGYUQL-SFHVURJKSA-N
MW373.49 g/mol
LogP3.67
Rot. Bonds9

About 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione

1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione (PubChem CID 10407013) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
PubChem CID10407013
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1ccc(O)cc1
InChIInChI=1S/C22H31NO4/c1-4-22(2,3)20(26)21(27)23-15-7-9-18(23)19(25)10-6-5-8-16-11-13-17(24)14-12-16/h11-14,18,24H,4-10,15H2,1-3H3/t18-/m0/s1
InChIKeyKSUABKWXHGYUQL-SFHVURJKSA-N
XLogP3.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The IUPAC name of 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione (CID 10407013) is 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione.
What is the SMILES notation for 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The canonical SMILES for 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1ccc(O)cc1.
What is the InChIKey of 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
The InChIKey is KSUABKWXHGYUQL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31NO4/c1-4-22(2,3)20(26)21(27)23-15-7-9-18(23)19(25)10-6-5-8-16-11-13-17(24)14-12-16/h11-14,18,24H,4-10,15H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione?
1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione has a molecular weight of 373.49 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione is sourced from PubChem (CID 10407013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).