tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate

C13H21ClN2O3 — CID 168687215

IUPACtert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2CC(Cl)CC2=O)C1
InChIInChI=1S/C13H21ClN2O3/c1-13(2,3)19-12(18)16-6-9(7-16)5-15-8-10(14)4-11(15)17/h9-10H,4-8H2,1-3H3
InChIKeyAUUCBFXJQTVFAN-UHFFFAOYSA-N
MW288.77 g/mol
LogP1.69
Rot. Bonds2

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

tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 168687215) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.77 g/mol. Its IUPAC name is tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
PubChem CID168687215
Molecular FormulaC13H21ClN2O3
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Nametert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2CC(Cl)CC2=O)C1
InChIInChI=1S/C13H21ClN2O3/c1-13(2,3)19-12(18)16-6-9(7-16)5-15-8-10(14)4-11(15)17/h9-10H,4-8H2,1-3H3
InChIKeyAUUCBFXJQTVFAN-UHFFFAOYSA-N
XLogP1.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 51.69
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-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 168686816
tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate
CID 168687219
tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 168687195
tert-butyl 3-[2-(4-amino-2-oxopyrrolidin-1-yl)ethyl]azetidine-1-carboxylate
CID 168699063
methyl 1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692906
tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate
CID 166507590
tert-butyl 4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 168675080
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
methyl 6-(hydroxymethyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 171588275
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate (CID 168687215) is tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN2CC(Cl)CC2=O)C1.
What is the InChIKey of tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is AUUCBFXJQTVFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3/c1-13(2,3)19-12(18)16-6-9(7-16)5-15-8-10(14)4-11(15)17/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 288.77 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 168687215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).