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

C15H27ClN2O3 — CID 168506900

IUPACtert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)CN1CC(CCl)CC1=O
InChIInChI=1S/C15H27ClN2O3/c1-14(2,3)21-13(20)17-9-15(4,5)10-18-8-11(7-16)6-12(18)19/h11H,6-10H2,1-5H3,(H,17,20)
InChIKeyHHIPGIPDAULABQ-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.62
Rot. Bonds5

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

tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 168506900) has the molecular formula C15H27ClN2O3 and a molecular weight of 318.85 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate
PubChem CID168506900
Molecular FormulaC15H27ClN2O3
Molecular Weight318.85 g/mol
Exact Mass318.17
IUPAC Nametert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)CN1CC(CCl)CC1=O
InChIInChI=1S/C15H27ClN2O3/c1-14(2,3)21-13(20)17-9-15(4,5)10-18-8-11(7-16)6-12(18)19/h11H,6-10H2,1-5H3,(H,17,20)
InChIKeyHHIPGIPDAULABQ-UHFFFAOYSA-N
XLogP2.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.62
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-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate
CID 168506907
4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 168506958
tert-butyl N-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]carbamate
CID 168655854
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
CID 168699074
tert-butyl N-[2-[[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropyl]carbamate
CID 95317988
tert-butyl N-[3-(azetidin-3-yl)-2,2-dimethylpropyl]carbamate
CID 154577118
1-(2,2-dimethylbutyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 103465010
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
tert-butyl N-[3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropyl]carbamate
CID 168674722
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate (CID 168506900) is tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)CN1CC(CCl)CC1=O.
What is the InChIKey of tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is HHIPGIPDAULABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN2O3/c1-14(2,3)21-13(20)17-9-15(4,5)10-18-8-11(7-16)6-12(18)19/h11H,6-10H2,1-5H3,(H,17,20).
What are the key properties of tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate?
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 318.85 g/mol, XLogP of 2.62, 5 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]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 168506900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).