(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one

C21H29ClN2O4 — CID 42378608

IUPAC(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one
SMILESCC1(C)C[C@@H](N2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)CCO1
InChIInChI=1S/C21H29ClN2O4/c1-21(2)11-16(6-8-28-21)24-15(3-4-20(24)25)5-7-23-12-14-9-18-19(10-17(14)22)27-13-26-18/h9-10,15-16,23H,3-8,11-13H2,1-2H3/t15-,16-/m0/s1
InChIKeySFIHXFZBAUZLMB-HOTGVXAUSA-N
MW408.93 g/mol
LogP3.50
Rot. Bonds6

About (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one

(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one (PubChem CID 42378608) has the molecular formula C21H29ClN2O4 and a molecular weight of 408.93 g/mol. Its IUPAC name is (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one
PubChem CID42378608
Molecular FormulaC21H29ClN2O4
Molecular Weight408.93 g/mol
Exact Mass408.18
IUPAC Name(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one
SMILESCC1(C)C[C@@H](N2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)CCO1
InChIInChI=1S/C21H29ClN2O4/c1-21(2)11-16(6-8-28-21)24-15(3-4-20(24)25)5-7-23-12-14-9-18-19(10-17(14)22)27-13-26-18/h9-10,15-16,23H,3-8,11-13H2,1-2H3/t15-,16-/m0/s1
InChIKeySFIHXFZBAUZLMB-HOTGVXAUSA-N
XLogP3.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one 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 (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one (CID 42378608) is (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one is CC1(C)C[C@@H](N2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)CCO1.
What is the InChIKey of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one?
The InChIKey is SFIHXFZBAUZLMB-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H29ClN2O4/c1-21(2)11-16(6-8-28-21)24-15(3-4-20(24)25)5-7-23-12-14-9-18-19(10-17(14)22)27-13-26-18/h9-10,15-16,23H,3-8,11-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one?
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one has a molecular weight of 408.93 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 42378608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).