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

C18H25ClN2O3 — CID 42472406

IUPAC(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one
SMILESCCCCN1C(=O)CC[C@H]1CCNCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H25ClN2O3/c1-2-3-8-21-14(4-5-18(21)22)6-7-20-11-13-9-16-17(10-15(13)19)24-12-23-16/h9-10,14,20H,2-8,11-12H2,1H3/t14-/m0/s1
InChIKeyPLUREPKONZWXGL-AWEZNQCLSA-N
MW352.86 g/mol
LogP3.34
Rot. Bonds8

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

(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one (PubChem CID 42472406) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is (5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one
PubChem CID42472406
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one
SMILESCCCCN1C(=O)CC[C@H]1CCNCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H25ClN2O3/c1-2-3-8-21-14(4-5-18(21)22)6-7-20-11-13-9-16-17(10-15(13)19)24-12-23-16/h9-10,14,20H,2-8,11-12H2,1H3/t14-/m0/s1
InChIKeyPLUREPKONZWXGL-AWEZNQCLSA-N
XLogP3.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one (CID 42472406) is (5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one is CCCCN1C(=O)CC[C@H]1CCNCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of (5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is PLUREPKONZWXGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-2-3-8-21-14(4-5-18(21)22)6-7-20-11-13-9-16-17(10-15(13)19)24-12-23-16/h9-10,14,20H,2-8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one?
(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 352.86 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 42472406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).