tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate

C14H23ClN2O3 — CID 168506489

IUPACtert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2CC(CCl)CC2=O)C1
InChIInChI=1S/C14H23ClN2O3/c1-14(2,3)20-13(19)16-5-4-11(9-16)17-8-10(7-15)6-12(17)18/h10-11H,4-9H2,1-3H3/t10?,11-/m1/s1
InChIKeyXJBZROQOEMFHGJ-RRKGBCIJSA-N
MW302.80 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 168506489) has the molecular formula C14H23ClN2O3 and a molecular weight of 302.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID168506489
Molecular FormulaC14H23ClN2O3
Molecular Weight302.80 g/mol
Exact Mass302.14
IUPAC Nametert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2CC(CCl)CC2=O)C1
InChIInChI=1S/C14H23ClN2O3/c1-14(2,3)20-13(19)16-5-4-11(9-16)17-8-10(7-15)6-12(17)18/h10-11H,4-9H2,1-3H3/t10?,11-/m1/s1
InChIKeyXJBZROQOEMFHGJ-RRKGBCIJSA-N
XLogP2.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 52.08
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)pyrrolidine-1-carboxylate
CID 168686809
tert-butyl 3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168680158
1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690127
tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168506428
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl 3-(4-amino-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168698716
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683488
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 58430292
tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168675053
tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 168506881
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 (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate (CID 168506489) is tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N2CC(CCl)CC2=O)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is XJBZROQOEMFHGJ-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H23ClN2O3/c1-14(2,3)20-13(19)16-5-4-11(9-16)17-8-10(7-15)6-12(17)18/h10-11H,4-9H2,1-3H3/t10?,11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 302.80 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168506489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).