tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate

C14H27ClN2O3 — CID 20716167

IUPACtert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCN(C(=O)OC(C)(C)C)C(C)C)C(=O)Cl
InChIInChI=1S/C14H27ClN2O3/c1-10(2)16(12(15)18)8-9-17(11(3)4)13(19)20-14(5,6)7/h10-11H,8-9H2,1-7H3
InChIKeyHFTMHTOZCRWHNY-UHFFFAOYSA-N
MW306.83 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 20716167) has the molecular formula C14H27ClN2O3 and a molecular weight of 306.83 g/mol. Its IUPAC name is tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate
PubChem CID20716167
Molecular FormulaC14H27ClN2O3
Molecular Weight306.83 g/mol
Exact Mass306.17
IUPAC Nametert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCN(C(=O)OC(C)(C)C)C(C)C)C(=O)Cl
InChIInChI=1S/C14H27ClN2O3/c1-10(2)16(12(15)18)8-9-17(11(3)4)13(19)20-14(5,6)7/h10-11H,8-9H2,1-7H3
InChIKeyHFTMHTOZCRWHNY-UHFFFAOYSA-N
XLogP3.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.83
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate (CID 20716167) is tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate is CC(C)N(CCN(C(=O)OC(C)(C)C)C(C)C)C(=O)Cl.
What is the InChIKey of tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is HFTMHTOZCRWHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClN2O3/c1-10(2)16(12(15)18)8-9-17(11(3)4)13(19)20-14(5,6)7/h10-11H,8-9H2,1-7H3.
What are the key properties of tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 306.83 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 20716167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).