tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate

C16H26N2O4 — CID 138622117

IUPACtert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESC[C@@H]1C(=O)N([C@H]2CCCN(C(=O)OC(C)(C)C)C2)C(=O)[C@H]1C
InChIInChI=1S/C16H26N2O4/c1-10-11(2)14(20)18(13(10)19)12-7-6-8-17(9-12)15(21)22-16(3,4)5/h10-12H,6-9H2,1-5H3/t10-,11-,12-/m0/s1
InChIKeyYIHCDCHQYGNVTH-SRVKXCTJSA-N
MW310.39 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 138622117) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID138622117
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESC[C@@H]1C(=O)N([C@H]2CCCN(C(=O)OC(C)(C)C)C2)C(=O)[C@H]1C
InChIInChI=1S/C16H26N2O4/c1-10-11(2)14(20)18(13(10)19)12-7-6-8-17(9-12)15(21)22-16(3,4)5/h10-12H,6-9H2,1-5H3/t10-,11-,12-/m0/s1
InChIKeyYIHCDCHQYGNVTH-SRVKXCTJSA-N
XLogP2.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl 3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 118114997
tert-butyl 3-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114407
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161
tert-butyl 3-(4-amino-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168698716
tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
CID 86317604
tert-butyl (3S)-3-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 129353870
tert-butyl 3-(2-methylpyrrolidin-1-yl)azetidine-1-carboxylate
CID 155344878
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3-(5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxylate
CID 138621962
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683488

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 138622117) is tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate is C[C@@H]1C(=O)N([C@H]2CCCN(C(=O)OC(C)(C)C)C2)C(=O)[C@H]1C.
What is the InChIKey of tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is YIHCDCHQYGNVTH-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-10-11(2)14(20)18(13(10)19)12-7-6-8-17(9-12)15(21)22-16(3,4)5/h10-12H,6-9H2,1-5H3/t10-,11-,12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138622117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).