tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate

C16H27ClN2O3 — CID 168686816

IUPACtert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCN2CC(Cl)CC2=O)C1
InChIInChI=1S/C16H27ClN2O3/c1-16(2,3)22-15(21)19-7-4-5-12(10-19)6-8-18-11-13(17)9-14(18)20/h12-13H,4-11H2,1-3H3
InChIKeyDZQDDZSKHYOUBR-UHFFFAOYSA-N
MW330.86 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate (PubChem CID 168686816) has the molecular formula C16H27ClN2O3 and a molecular weight of 330.86 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
PubChem CID168686816
Molecular FormulaC16H27ClN2O3
Molecular Weight330.86 g/mol
Exact Mass330.17
IUPAC Nametert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCN2CC(Cl)CC2=O)C1
InChIInChI=1S/C16H27ClN2O3/c1-16(2,3)22-15(21)19-7-4-5-12(10-19)6-8-18-11-13(17)9-14(18)20/h12-13H,4-11H2,1-3H3
InChIKeyDZQDDZSKHYOUBR-UHFFFAOYSA-N
XLogP2.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168686819
tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215
tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate
CID 168687219
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl 3-[2-(4-amino-2-oxopyrrolidin-1-yl)ethyl]azetidine-1-carboxylate
CID 168699063
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
methyl 1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692906
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate (CID 168686816) is tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCN2CC(Cl)CC2=O)C1.
What is the InChIKey of tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is DZQDDZSKHYOUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O3/c1-16(2,3)22-15(21)19-7-4-5-12(10-19)6-8-18-11-13(17)9-14(18)20/h12-13H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 330.86 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 168686816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).