tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate

C23H31N3O8S — CID 168540334

IUPACtert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2NC=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C23H31N3O8S/c1-22(2,3)34-21(29)26-11-9-25(10-12-26)18-8-7-15(35(6,30)31)13-17(18)24-14-16-19(27)32-23(4,5)33-20(16)28/h7-8,13-14,24H,9-12H2,1-6H3
InChIKeyNQMPRPYXPMPFPC-UHFFFAOYSA-N
MW509.58 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate (PubChem CID 168540334) has the molecular formula C23H31N3O8S and a molecular weight of 509.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate
PubChem CID168540334
Molecular FormulaC23H31N3O8S
Molecular Weight509.58 g/mol
Exact Mass509.18
IUPAC Nametert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2NC=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C23H31N3O8S/c1-22(2,3)34-21(29)26-11-9-25(10-12-26)18-8-7-15(35(6,30)31)13-17(18)24-14-16-19(27)32-23(4,5)33-20(16)28/h7-8,13-14,24H,9-12H2,1-6H3
InChIKeyNQMPRPYXPMPFPC-UHFFFAOYSA-N
XLogP2.28
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate
CID 168539256
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
CID 168515233
tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate
CID 168539252
5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539381
tert-butyl N-[1-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]piperidin-4-yl]carbamate
CID 168538899
tert-butyl 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenoxy]pyrrolidine-1-carboxylate
CID 168539085
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
CID 69410613
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide
CID 168540873
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate (CID 168540334) is tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2NC=C2C(=O)OC(C)(C)OC2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate?
The InChIKey is NQMPRPYXPMPFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O8S/c1-22(2,3)34-21(29)26-11-9-25(10-12-26)18-8-7-15(35(6,30)31)13-17(18)24-14-16-19(27)32-23(4,5)33-20(16)28/h7-8,13-14,24H,9-12H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168540334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).