tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate

C17H27NO4 — CID 121443465

IUPACtert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate
SMILESC[C@H]1CC(=O)C(C(=O)C2CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-11-9-14(19)13(15(20)12-7-5-6-8-12)10-18(11)16(21)22-17(2,3)4/h11-13H,5-10H2,1-4H3/t11-,13?/m0/s1
InChIKeyMTZCIAZIDLHBAB-AMGKYWFPSA-N
MW309.41 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate

tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate (PubChem CID 121443465) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate
PubChem CID121443465
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nametert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate
SMILESC[C@H]1CC(=O)C(C(=O)C2CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-11-9-14(19)13(15(20)12-7-5-6-8-12)10-18(11)16(21)22-17(2,3)4/h11-13H,5-10H2,1-4H3/t11-,13?/m0/s1
InChIKeyMTZCIAZIDLHBAB-AMGKYWFPSA-N
XLogP2.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate 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 tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate (CID 121443465) is tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate is C[C@H]1CC(=O)C(C(=O)C2CCCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate?
The InChIKey is MTZCIAZIDLHBAB-AMGKYWFPSA-N. The full InChI is InChI=1S/C17H27NO4/c1-11-9-14(19)13(15(20)12-7-5-6-8-12)10-18(11)16(21)22-17(2,3)4/h11-13H,5-10H2,1-4H3/t11-,13?/m0/s1.
What are the key properties of tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate?
tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-methyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 121443465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).