(3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide

C18H33N3O3 — CID 171359067

IUPAC(3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN1CCC(OCCCNC(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)CC1
InChIInChI=1S/C18H33N3O3/c1-18(2,3)21-13-14(12-16(21)22)17(23)19-8-5-11-24-15-6-9-20(4)10-7-15/h14-15H,5-13H2,1-4H3,(H,19,23)/t14-/m0/s1
InChIKeyLCVVULADYDAZMT-AWEZNQCLSA-N
MW339.48 g/mol
LogP1.25
Rot. Bonds6

About (3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 171359067) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is (3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID171359067
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name(3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN1CCC(OCCCNC(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)CC1
InChIInChI=1S/C18H33N3O3/c1-18(2,3)21-13-14(12-16(21)22)17(23)19-8-5-11-24-15-6-9-20(4)10-7-15/h14-15H,5-13H2,1-4H3,(H,19,23)/t14-/m0/s1
InChIKeyLCVVULADYDAZMT-AWEZNQCLSA-N
XLogP1.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.25
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 (3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide (CID 171359067) is (3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide is CN1CCC(OCCCNC(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)CC1.
What is the InChIKey of (3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LCVVULADYDAZMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-18(2,3)21-13-14(12-16(21)22)17(23)19-8-5-11-24-15-6-9-20(4)10-7-15/h14-15H,5-13H2,1-4H3,(H,19,23)/t14-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 339.48 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 171359067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).