tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate

C15H20ClN3O3 — CID 168506921

IUPACtert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C15H20ClN3O3/c1-15(2,3)22-14(21)18-11-5-4-6-12(17-11)19-9-10(8-16)7-13(19)20/h4-6,10H,7-9H2,1-3H3,(H,17,18,21)
InChIKeyCBJRTFNMTIUZGE-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate

tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate (PubChem CID 168506921) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate
PubChem CID168506921
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Nametert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C15H20ClN3O3/c1-15(2,3)22-14(21)18-11-5-4-6-12(17-11)19-9-10(8-16)7-13(19)20/h4-6,10H,7-9H2,1-3H3,(H,17,18,21)
InChIKeyCBJRTFNMTIUZGE-UHFFFAOYSA-N
XLogP3.02
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669589
tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669594
tert-butyl N-[6-[[5-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamate
CID 102215306
tert-butyl N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659109
tert-butyl N-[6-(1,4-oxazocan-4-yl)-2-pyridinyl]carbamate
CID 139373537
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate (CID 168506921) is tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(N2CC(CCl)CC2=O)n1.
What is the InChIKey of tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate?
The InChIKey is CBJRTFNMTIUZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-15(2,3)22-14(21)18-11-5-4-6-12(17-11)19-9-10(8-16)7-13(19)20/h4-6,10H,7-9H2,1-3H3,(H,17,18,21).
What are the key properties of tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate has a molecular weight of 325.80 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 168506921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).