tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate

C20H26ClN3O4 — CID 178099092

IUPACtert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(N3CCC(=O)NC3=O)c2Cl)CC1
InChIInChI=1S/C20H26ClN3O4/c1-20(2,3)28-19(27)23-10-7-13(8-11-23)14-5-4-6-15(17(14)21)24-12-9-16(25)22-18(24)26/h4-6,13H,7-12H2,1-3H3,(H,22,25,26)
InChIKeyATTOHMDAUJWWFM-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 178099092) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
PubChem CID178099092
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Nametert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(N3CCC(=O)NC3=O)c2Cl)CC1
InChIInChI=1S/C20H26ClN3O4/c1-20(2,3)28-19(27)23-10-7-13(8-11-23)14-5-4-6-15(17(14)21)24-12-9-16(25)22-18(24)26/h4-6,13H,7-12H2,1-3H3,(H,22,25,26)
InChIKeyATTOHMDAUJWWFM-UHFFFAOYSA-N
XLogP3.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-oxo-1,3-dihydroindol-4-yl)piperidine-1-carboxylate
CID 166132108
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749639
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749712
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 171572299
tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178099304
tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 162726270
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 170749549
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate (CID 178099092) is tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(N3CCC(=O)NC3=O)c2Cl)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is ATTOHMDAUJWWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-20(2,3)28-19(27)23-10-7-13(8-11-23)14-5-4-6-15(17(14)21)24-12-9-16(25)22-18(24)26/h4-6,13H,7-12H2,1-3H3,(H,22,25,26).
What are the key properties of tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 178099092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).