[2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate

C18H25ClN2O3 — CID 23103437

IUPAC[2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate
SMILESCCCCN(C(=O)COC(=O)C1CCNC1)c1cccc(CCl)c1
InChIInChI=1S/C18H25ClN2O3/c1-2-3-9-21(16-6-4-5-14(10-16)11-19)17(22)13-24-18(23)15-7-8-20-12-15/h4-6,10,15,20H,2-3,7-9,11-13H2,1H3
InChIKeyCTVMAKVVMNGVAB-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.71
Rot. Bonds8

About [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate

[2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate (PubChem CID 23103437) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate
PubChem CID23103437
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name[2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate
SMILESCCCCN(C(=O)COC(=O)C1CCNC1)c1cccc(CCl)c1
InChIInChI=1S/C18H25ClN2O3/c1-2-3-9-21(16-6-4-5-14(10-16)11-19)17(22)13-24-18(23)15-7-8-20-12-15/h4-6,10,15,20H,2-3,7-9,11-13H2,1H3
InChIKeyCTVMAKVVMNGVAB-UHFFFAOYSA-N
XLogP2.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate?
The IUPAC name of [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate (CID 23103437) is [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate?
The canonical SMILES for [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate is CCCCN(C(=O)COC(=O)C1CCNC1)c1cccc(CCl)c1.
What is the InChIKey of [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate?
The InChIKey is CTVMAKVVMNGVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-2-3-9-21(16-6-4-5-14(10-16)11-19)17(22)13-24-18(23)15-7-8-20-12-15/h4-6,10,15,20H,2-3,7-9,11-13H2,1H3.
What are the key properties of [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate?
[2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate has a molecular weight of 352.86 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-butyl-3-(chloromethyl)anilino]-2-oxoethyl] pyrrolidine-3-carboxylate is sourced from PubChem (CID 23103437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).