tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate

C15H25ClN2O4 — CID 168687195

IUPACtert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CN2CC(Cl)CC2=O)CC1
InChIInChI=1S/C15H25ClN2O4/c1-14(2,3)22-13(20)17-6-4-15(21,5-7-17)10-18-9-11(16)8-12(18)19/h11,21H,4-10H2,1-3H3
InChIKeyFMYQHPRZTLQCIV-UHFFFAOYSA-N
MW332.83 g/mol
LogP1.59
Rot. Bonds2

About tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 168687195) has the molecular formula C15H25ClN2O4 and a molecular weight of 332.83 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID168687195
Molecular FormulaC15H25ClN2O4
Molecular Weight332.83 g/mol
Exact Mass332.15
IUPAC Nametert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(CN2CC(Cl)CC2=O)CC1
InChIInChI=1S/C15H25ClN2O4/c1-14(2,3)22-13(20)17-6-4-15(21,5-7-17)10-18-9-11(16)8-12(18)19/h11,21H,4-10H2,1-3H3
InChIKeyFMYQHPRZTLQCIV-UHFFFAOYSA-N
XLogP1.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 51.59
H-Bond Donors ≤ 51
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-hydroxy-4-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
CID 168701776
tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 168683869
tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate
CID 168687219
tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215
tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168686819
tert-butyl 4-hydroxy-4-[(3-methoxyazetidin-1-yl)methyl]piperidine-1-carboxylate
CID 126847314
tert-butyl 3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 168683863
methyl 1-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxylate
CID 168692882
tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 168686816
tert-butyl 4-hydroxy-4-(thiomorpholin-4-ylmethyl)piperidine-1-carboxylate
CID 145290232
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 168506872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate (CID 168687195) is tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(CN2CC(Cl)CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is FMYQHPRZTLQCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O4/c1-14(2,3)22-13(20)17-6-4-15(21,5-7-17)10-18-9-11(16)8-12(18)19/h11,21H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 332.83 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 168687195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).