bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate

C16H26Cl2N2O4 — CID 174577819

IUPACbis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate
SMILESO=C(OC1(CCCCl)CCCN1)C(=O)OC1(CCCCl)CCCN1
InChIInChI=1S/C16H26Cl2N2O4/c17-9-1-5-15(7-3-11-19-15)23-13(21)14(22)24-16(6-2-10-18)8-4-12-20-16/h19-20H,1-12H2
InChIKeyZRCQNQSDZGGGPL-UHFFFAOYSA-N
MW381.30 g/mol
LogP2.27
Rot. Bonds8

About bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate

bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate (PubChem CID 174577819) has the molecular formula C16H26Cl2N2O4 and a molecular weight of 381.30 g/mol. Its IUPAC name is bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate.

Molecular Properties

Compound Namebis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate
PubChem CID174577819
Molecular FormulaC16H26Cl2N2O4
Molecular Weight381.30 g/mol
Exact Mass380.13
IUPAC Namebis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate
SMILESO=C(OC1(CCCCl)CCCN1)C(=O)OC1(CCCCl)CCCN1
InChIInChI=1S/C16H26Cl2N2O4/c17-9-1-5-15(7-3-11-19-15)23-13(21)14(22)24-16(6-2-10-18)8-4-12-20-16/h19-20H,1-12H2
InChIKeyZRCQNQSDZGGGPL-UHFFFAOYSA-N
XLogP2.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate
CID 168990878
1-(3-chloropropyl)cyclopropane-1-carboxylic acid
CID 130514627
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
methyl 5-(3-chloropropyl)-4-azaspiro[2.4]heptane-5-carboxylate;hydrochloride
CID 170166743
methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
CID 166095886
(2-methylpyrrolidin-2-yl)methyl carbamate
CID 175172887
2-ethoxy-2-ethylpyrrolidine
CID 69498113
methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
CID 165124295
ethyl (2S)-2-methylpyrrolidine-2-carboxylate
CID 45115906
2-methoxy-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580438
2-(2-propoxyethyl)pyrrolidine-2-carboxylic acid
CID 106454936
methyl 2-(3-oxopropyl)pyrrolidine-2-carboxylate
CID 88978022

Frequently Asked Questions

What is the IUPAC name of bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate?
The IUPAC name of bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate (CID 174577819) is bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate.
What is the SMILES notation for bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate?
The canonical SMILES for bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate is O=C(OC1(CCCCl)CCCN1)C(=O)OC1(CCCCl)CCCN1.
What is the InChIKey of bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate?
The InChIKey is ZRCQNQSDZGGGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2N2O4/c17-9-1-5-15(7-3-11-19-15)23-13(21)14(22)24-16(6-2-10-18)8-4-12-20-16/h19-20H,1-12H2.
What are the key properties of bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate?
bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate has a molecular weight of 381.30 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate is sourced from PubChem (CID 174577819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).