tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate

C16H21ClN2O3 — CID 168506919

IUPACtert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C16H21ClN2O3/c1-16(2,3)22-15(21)18-12-5-4-6-13(8-12)19-10-11(9-17)7-14(19)20/h4-6,8,11H,7,9-10H2,1-3H3,(H,18,21)
InChIKeyJEAWBIFCZZBMKN-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate

tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate (PubChem CID 168506919) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
PubChem CID168506919
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Nametert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C16H21ClN2O3/c1-16(2,3)22-15(21)18-12-5-4-6-13(8-12)19-10-11(9-17)7-14(19)20/h4-6,8,11H,7,9-10H2,1-3H3,(H,18,21)
InChIKeyJEAWBIFCZZBMKN-UHFFFAOYSA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669594
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
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
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692932
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659446
tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate
CID 168506921
tert-butyl N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659109
S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666389
N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]acetamide
CID 168507034
tert-butyl N-[4-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]phenyl]carbamate
CID 46556759

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate (CID 168506919) is tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(N2CC(CCl)CC2=O)c1.
What is the InChIKey of tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate?
The InChIKey is JEAWBIFCZZBMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-16(2,3)22-15(21)18-12-5-4-6-13(8-12)19-10-11(9-17)7-14(19)20/h4-6,8,11H,7,9-10H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate?
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate has a molecular weight of 324.81 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 168506919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).