N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine

C14H29NO3S — CID 55084035

IUPACN-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine
SMILESCCOCCC(CNC(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H29NO3S/c1-5-18-8-6-12(10-15-14(2,3)4)13-7-9-19(16,17)11-13/h12-13,15H,5-11H2,1-4H3
InChIKeyRNIXXDTWUWFFDL-UHFFFAOYSA-N
MW291.46 g/mol
LogP1.85
Rot. Bonds7

About N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine

N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine (PubChem CID 55084035) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine
PubChem CID55084035
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC NameN-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine
SMILESCCOCCC(CNC(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H29NO3S/c1-5-18-8-6-12(10-15-14(2,3)4)13-7-9-19(16,17)11-13/h12-13,15H,5-11H2,1-4H3
InChIKeyRNIXXDTWUWFFDL-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine?
The IUPAC name of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine (CID 55084035) is N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine?
The canonical SMILES for N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine is CCOCCC(CNC(C)(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine?
The InChIKey is RNIXXDTWUWFFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-5-18-8-6-12(10-15-14(2,3)4)13-7-9-19(16,17)11-13/h12-13,15H,5-11H2,1-4H3.
What are the key properties of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine?
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-ethoxybutan-1-amine is sourced from PubChem (CID 55084035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).