tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate

C21H44ClNO2Sn — CID 72734244

IUPACtert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate
SMILESCCCC[Sn](CCCC)(CCCC)CN(CCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17ClNO2.3C4H9.Sn/c1-9(2,3)13-8(12)11(4)7-5-6-10;3*1-3-4-2;/h4-7H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyJVBAQJZBMKDGCW-UHFFFAOYSA-N
MW496.75 g/mol
LogP7.24
Rot. Bonds14

About tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate

tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate (PubChem CID 72734244) has the molecular formula C21H44ClNO2Sn and a molecular weight of 496.75 g/mol. Its IUPAC name is tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate
PubChem CID72734244
Molecular FormulaC21H44ClNO2Sn
Molecular Weight496.75 g/mol
Exact Mass497.21
IUPAC Nametert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate
SMILESCCCC[Sn](CCCC)(CCCC)CN(CCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17ClNO2.3C4H9.Sn/c1-9(2,3)13-8(12)11(4)7-5-6-10;3*1-3-4-2;/h4-7H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyJVBAQJZBMKDGCW-UHFFFAOYSA-N
XLogP7.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate 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 tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate?
The IUPAC name of tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate (CID 72734244) is tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate is CCCC[Sn](CCCC)(CCCC)CN(CCCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate?
The InChIKey is JVBAQJZBMKDGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClNO2.3C4H9.Sn/c1-9(2,3)13-8(12)11(4)7-5-6-10;3*1-3-4-2;/h4-7H2,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate?
tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate has a molecular weight of 496.75 g/mol, XLogP of 7.24, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloropropyl)-N-(tributylstannylmethyl)carbamate is sourced from PubChem (CID 72734244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).