tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate

C18H25FN4O5S — CID 168713473

IUPACtert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(S(=O)(=O)F)CC3=O)cn2)CC1
InChIInChI=1S/C18H25FN4O5S/c1-18(2,3)28-17(25)22-8-6-21(7-9-22)15-5-4-13(11-20-15)23-12-14(10-16(23)24)29(19,26)27/h4-5,11,14H,6-10,12H2,1-3H3
InChIKeyKTLATTHSMBGOGA-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.54
Rot. Bonds3

About tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 168713473) has the molecular formula C18H25FN4O5S and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID168713473
Molecular FormulaC18H25FN4O5S
Molecular Weight428.49 g/mol
Exact Mass428.15
IUPAC Nametert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(S(=O)(=O)F)CC3=O)cn2)CC1
InChIInChI=1S/C18H25FN4O5S/c1-18(2,3)28-17(25)22-8-6-21(7-9-22)15-5-4-13(11-20-15)23-12-14(10-16(23)24)29(19,26)27/h4-5,11,14H,6-10,12H2,1-3H3
InChIKeyKTLATTHSMBGOGA-UHFFFAOYSA-N
XLogP1.54
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 168666231
tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 168500241
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl N-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 168713501
tert-butyl 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 168713024
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 166113298
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 168713473) is tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(S(=O)(=O)F)CC3=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KTLATTHSMBGOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O5S/c1-18(2,3)28-17(25)22-8-6-21(7-9-22)15-5-4-13(11-20-15)23-12-14(10-16(23)24)29(19,26)27/h4-5,11,14H,6-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 168713473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).