tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate

C16H20ClNO3 — CID 168506924

IUPACtert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C16H20ClNO3/c1-16(2,3)21-15(20)12-5-4-6-13(8-12)18-10-11(9-17)7-14(18)19/h4-6,8,11H,7,9-10H2,1-3H3
InChIKeyLCWVCNHWQAVYIQ-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate

tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 168506924) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID168506924
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Nametert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C16H20ClNO3/c1-16(2,3)21-15(20)12-5-4-6-13(8-12)18-10-11(9-17)7-14(18)19/h4-6,8,11H,7,9-10H2,1-3H3
InChIKeyLCWVCNHWQAVYIQ-UHFFFAOYSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.23
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 N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 168507625
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
4-(chloromethyl)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 168509492
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylpropanamide
CID 168506970
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methoxyacetamide
CID 168507417
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330
tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate
CID 168506921
4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168509498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 168506924) is tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate is CC(C)(C)OC(=O)c1cccc(N2CC(CCl)CC2=O)c1.
What is the InChIKey of tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is LCWVCNHWQAVYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-16(2,3)21-15(20)12-5-4-6-13(8-12)18-10-11(9-17)7-14(18)19/h4-6,8,11H,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 309.79 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168506924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).