tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate

C16H28N2O5S — CID 110312089

IUPACtert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H28N2O5S/c1-16(2,3)23-15(20)18-9-7-17(8-10-18)14(19)5-4-13-6-11-24(21,22)12-13/h13H,4-12H2,1-3H3
InChIKeyOHKKEVRVVFORBJ-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 110312089) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate
PubChem CID110312089
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Nametert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H28N2O5S/c1-16(2,3)23-15(20)18-9-7-17(8-10-18)14(19)5-4-13-6-11-24(21,22)12-13/h13H,4-12H2,1-3H3
InChIKeyOHKKEVRVVFORBJ-UHFFFAOYSA-N
XLogP1.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-cyclopentylpropanoyl)piperazine-1-carboxylate
CID 11529681
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one
CID 110617966
tert-butyl 4-[[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]piperidine-1-carboxylate
CID 8939892
3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110300510
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155
1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carboxylate
CID 22611912
3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
CID 110421169
tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 55482342
tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
CID 29105261
tert-butyl (3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxylate
CID 66592416
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazine-1-carboxylate
CID 141354092
tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate;hydrochloride
CID 54759044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate (CID 110312089) is tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is OHKKEVRVVFORBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-16(2,3)23-15(20)18-9-7-17(8-10-18)14(19)5-4-13-6-11-24(21,22)12-13/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110312089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).