2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate

C11H18ClNO3 — CID 175623661

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate
SMILESCCC(C)(Cl)C(=O)OCCN1CCCC1=O
InChIInChI=1S/C11H18ClNO3/c1-3-11(2,12)10(15)16-8-7-13-6-4-5-9(13)14/h3-8H2,1-2H3
InChIKeyKTIWLGFVTWGRCQ-UHFFFAOYSA-N
MW247.72 g/mol
LogP1.56
Rot. Bonds5

About 2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate

2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate (PubChem CID 175623661) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate
PubChem CID175623661
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate
SMILESCCC(C)(Cl)C(=O)OCCN1CCCC1=O
InChIInChI=1S/C11H18ClNO3/c1-3-11(2,12)10(15)16-8-7-13-6-4-5-9(13)14/h3-8H2,1-2H3
InChIKeyKTIWLGFVTWGRCQ-UHFFFAOYSA-N
XLogP1.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.56
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

2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
3-(2-oxopyrrolidin-1-yl)propyl 2,2-dimethylpropanoate
CID 123583092
2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2,2,3-trimethylbutanoate
CID 130382780
1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate
CID 58520241
2-(2-oxopyrrolidin-1-yl)ethyl 4-tert-butylbenzoate
CID 2375129
7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate
CID 134604808
3-(2-oxopyrrolidin-1-yl)propyl acetate
CID 71390643
2-(2-oxopyrrolidin-1-yl)ethyl 2,3,4,5-tetrafluorobenzoate
CID 2420777
1-(2-propan-2-yloxyethyl)pyrrolidin-2-one
CID 58735421
2-(2-oxopyrrolidin-1-yl)ethyl N-phenylcarbamate
CID 117060433
(Z)-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pent-3-enoic acid
CID 145314565
2-(oxiran-2-yl)ethyl 2-(2-oxopyrrolidin-1-yl)ethyl carbonate
CID 88849448

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate (CID 175623661) is 2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate is CCC(C)(Cl)C(=O)OCCN1CCCC1=O.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate?
The InChIKey is KTIWLGFVTWGRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO3/c1-3-11(2,12)10(15)16-8-7-13-6-4-5-9(13)14/h3-8H2,1-2H3.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate?
2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate has a molecular weight of 247.72 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate is sourced from PubChem (CID 175623661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).