tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate

C15H26ClN3O3 — CID 168687219

IUPACtert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN2CC(Cl)CC2=O)CC1
InChIInChI=1S/C15H26ClN3O3/c1-15(2,3)22-14(21)18-7-4-17(5-8-18)6-9-19-11-12(16)10-13(19)20/h12H,4-11H2,1-3H3
InChIKeyLMEKFBUYKOGJHR-UHFFFAOYSA-N
MW331.84 g/mol
LogP1.38
Rot. Bonds3

About tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate (PubChem CID 168687219) has the molecular formula C15H26ClN3O3 and a molecular weight of 331.84 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate
PubChem CID168687219
Molecular FormulaC15H26ClN3O3
Molecular Weight331.84 g/mol
Exact Mass331.17
IUPAC Nametert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN2CC(Cl)CC2=O)CC1
InChIInChI=1S/C15H26ClN3O3/c1-15(2,3)22-14(21)18-7-4-17(5-8-18)6-9-19-11-12(16)10-13(19)20/h12H,4-11H2,1-3H3
InChIKeyLMEKFBUYKOGJHR-UHFFFAOYSA-N
XLogP1.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 168687195
tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215
tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 168686816
tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168686819
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate (CID 168687219) is tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCN2CC(Cl)CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is LMEKFBUYKOGJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3O3/c1-15(2,3)22-14(21)18-7-4-17(5-8-18)6-9-19-11-12(16)10-13(19)20/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 331.84 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 168687219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).