tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate

C19H37N3O6 — CID 15734699

IUPACtert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H37N3O6/c1-6-8-10-20-16(23)26-14-12-22(18(25)28-19(3,4)5)13-15-27-17(24)21-11-9-7-2/h6-15H2,1-5H3,(H,20,23)(H,21,24)
InChIKeyJSPWAMFHVPSBPQ-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.28
Rot. Bonds12

About tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate

tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate (PubChem CID 15734699) has the molecular formula C19H37N3O6 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate
PubChem CID15734699
Molecular FormulaC19H37N3O6
Molecular Weight403.52 g/mol
Exact Mass403.27
IUPAC Nametert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H37N3O6/c1-6-8-10-20-16(23)26-14-12-22(18(25)28-19(3,4)5)13-15-27-17(24)21-11-9-7-2/h6-15H2,1-5H3,(H,20,23)(H,21,24)
InChIKeyJSPWAMFHVPSBPQ-UHFFFAOYSA-N
XLogP3.28
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate?
The IUPAC name of tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate (CID 15734699) is tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate is CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate?
The InChIKey is JSPWAMFHVPSBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O6/c1-6-8-10-20-16(23)26-14-12-22(18(25)28-19(3,4)5)13-15-27-17(24)21-11-9-7-2/h6-15H2,1-5H3,(H,20,23)(H,21,24).
What are the key properties of tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate?
tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate has a molecular weight of 403.52 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[2-(butylcarbamoyloxy)ethyl]carbamate is sourced from PubChem (CID 15734699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).