tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate

C22H29N3O3 — CID 168500234

IUPACtert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate
SMILESC#CC1CC(=O)N(c2ccccc2NC2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C22H29N3O3/c1-5-16-14-20(26)25(15-16)19-9-7-6-8-18(19)23-17-10-12-24(13-11-17)21(27)28-22(2,3)4/h1,6-9,16-17,23H,10-15H2,2-4H3
InChIKeyVDRWIWIQVVASAN-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate

tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate (PubChem CID 168500234) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate
PubChem CID168500234
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nametert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate
SMILESC#CC1CC(=O)N(c2ccccc2NC2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C22H29N3O3/c1-5-16-14-20(26)25(15-16)19-9-7-6-8-18(19)23-17-10-12-24(13-11-17)21(27)28-22(2,3)4/h1,6-9,16-17,23H,10-15H2,2-4H3
InChIKeyVDRWIWIQVVASAN-UHFFFAOYSA-N
XLogP3.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(4-hydroxy-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate
CID 168701779
tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate
CID 168680548
tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
CID 57248020
tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 168500241
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201
tert-butyl 4-(2-ethenyl-3-methoxyanilino)piperidine-1-carboxylate
CID 171103346
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate (CID 168500234) is tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate is C#CC1CC(=O)N(c2ccccc2NC2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate?
The InChIKey is VDRWIWIQVVASAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-16-14-20(26)25(15-16)19-9-7-6-8-18(19)23-17-10-12-24(13-11-17)21(27)28-22(2,3)4/h1,6-9,16-17,23H,10-15H2,2-4H3.
What are the key properties of tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 168500234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).