tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine

C14H29N3O4S — CID 174455089

IUPACtert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine
SMILESC=CCS(=O)(=O)N1CCN(N(C)C)CC1.CC(C)(C)OC=O
InChIInChI=1S/C9H19N3O2S.C5H10O2/c1-4-9-15(13,14)12-7-5-11(6-8-12)10(2)3;1-5(2,3)7-4-6/h4H,1,5-9H2,2-3H3;4H,1-3H3
InChIKeyCTTNPEDYSIODRG-UHFFFAOYSA-N
MW335.47 g/mol
LogP0.55
Rot. Bonds5

About tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine

tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine (PubChem CID 174455089) has the molecular formula C14H29N3O4S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine.

Molecular Properties

Compound Nametert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine
PubChem CID174455089
Molecular FormulaC14H29N3O4S
Molecular Weight335.47 g/mol
Exact Mass335.19
IUPAC Nametert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine
SMILESC=CCS(=O)(=O)N1CCN(N(C)C)CC1.CC(C)(C)OC=O
InChIInChI=1S/C9H19N3O2S.C5H10O2/c1-4-9-15(13,14)12-7-5-11(6-8-12)10(2)3;1-5(2,3)7-4-6/h4H,1,5-9H2,2-3H3;4H,1-3H3
InChIKeyCTTNPEDYSIODRG-UHFFFAOYSA-N
XLogP0.55
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 174651220
CID 174651220

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine?
The IUPAC name of tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine (CID 174455089) is tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine.
What is the SMILES notation for tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine?
The canonical SMILES for tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine is C=CCS(=O)(=O)N1CCN(N(C)C)CC1.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine?
The InChIKey is CTTNPEDYSIODRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S.C5H10O2/c1-4-9-15(13,14)12-7-5-11(6-8-12)10(2)3;1-5(2,3)7-4-6/h4H,1,5-9H2,2-3H3;4H,1-3H3.
What are the key properties of tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine?
tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine has a molecular weight of 335.47 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine is sourced from PubChem (CID 174455089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).