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

C17H28N2O4 — CID 168683869

IUPACtert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESC=CC1CC(=O)N(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H28N2O4/c1-5-13-10-14(20)19(11-13)12-17(22)6-8-18(9-7-17)15(21)23-16(2,3)4/h5,13,22H,1,6-12H2,2-4H3
InChIKeyLXPHIXFDMQCQNS-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.78
Rot. Bonds3

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

tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 168683869) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID168683869
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESC=CC1CC(=O)N(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H28N2O4/c1-5-13-10-14(20)19(11-13)12-17(22)6-8-18(9-7-17)15(21)23-16(2,3)4/h5,13,22H,1,6-12H2,2-4H3
InChIKeyLXPHIXFDMQCQNS-UHFFFAOYSA-N
XLogP1.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 168683863
tert-butyl 4-hydroxy-4-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
CID 168701776
tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 168687195
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
CID 168683864
tert-butyl 4-hydroxy-4-pent-4-enylpiperidine-1-carboxylate
CID 176766440
methyl 1-[[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxylate
CID 168692882
tert-butyl 4-hydroxy-4-[(3-methoxyazetidin-1-yl)methyl]piperidine-1-carboxylate
CID 126847314
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683488
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
tert-butyl 3-oxo-2-prop-2-enyl-1-oxa-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 10402316

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate (CID 168683869) is tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate is C=CC1CC(=O)N(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is LXPHIXFDMQCQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-5-13-10-14(20)19(11-13)12-17(22)6-8-18(9-7-17)15(21)23-16(2,3)4/h5,13,22H,1,6-12H2,2-4H3.
What are the key properties of tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 168683869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).