tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H23ClN2O3 — CID 168506428

IUPACtert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(N3CC(CCl)CC3=O)[C@@H]2C1
InChIInChI=1S/C15H23ClN2O3/c1-15(2,3)21-14(20)17-7-10-11(8-17)13(10)18-6-9(5-16)4-12(18)19/h9-11,13H,4-8H2,1-3H3/t9?,10-,11+,13?
InChIKeyLBPLHVQHMQFBDI-VOZVASTJSA-N
MW314.81 g/mol
LogP1.94
Rot. Bonds2

About tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 168506428) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID168506428
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Nametert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(N3CC(CCl)CC3=O)[C@@H]2C1
InChIInChI=1S/C15H23ClN2O3/c1-15(2,3)21-14(20)17-7-10-11(8-17)13(10)18-6-9(5-16)4-12(18)19/h9-11,13H,4-8H2,1-3H3/t9?,10-,11+,13?
InChIKeyLBPLHVQHMQFBDI-VOZVASTJSA-N
XLogP1.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 51.94
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 (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168707507
tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168506489
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 168506872
tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 168506881
tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168675053
tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168655818
tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
CID 168683864
tert-butyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
CID 168711018
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 168506428) is tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(N3CC(CCl)CC3=O)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is LBPLHVQHMQFBDI-VOZVASTJSA-N. The full InChI is InChI=1S/C15H23ClN2O3/c1-15(2,3)21-14(20)17-7-10-11(8-17)13(10)18-6-9(5-16)4-12(18)19/h9-11,13H,4-8H2,1-3H3/t9?,10-,11+,13?.
What are the key properties of tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 314.81 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 168506428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).