5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate

C19H23Cl2N2O4- — CID 23147783

IUPAC5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(C(=O)[O-])CCc3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C19H24Cl2N2O4/c1-18(2,3)27-17(26)22-6-8-23(9-7-22)19(16(24)25)5-4-12-10-14(20)15(21)11-13(12)19/h10-11H,4-9H2,1-3H3,(H,24,25)/p-1
InChIKeyNXRJYNSSLOQVQT-UHFFFAOYSA-M
MW414.31 g/mol
LogP2.44
Rot. Bonds2

About 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate

5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate (PubChem CID 23147783) has the molecular formula C19H23Cl2N2O4- and a molecular weight of 414.31 g/mol. Its IUPAC name is 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Name5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate
PubChem CID23147783
Molecular FormulaC19H23Cl2N2O4-
Molecular Weight414.31 g/mol
Exact Mass413.10
IUPAC Name5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(C(=O)[O-])CCc3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C19H24Cl2N2O4/c1-18(2,3)27-17(26)22-6-8-23(9-7-22)19(16(24)25)5-4-12-10-14(20)15(21)11-13(12)19/h10-11H,4-9H2,1-3H3,(H,24,25)/p-1
InChIKeyNXRJYNSSLOQVQT-UHFFFAOYSA-M
XLogP2.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide
CID 142950902
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate?
The IUPAC name of 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate (CID 23147783) is 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2(C(=O)[O-])CCc3cc(Cl)c(Cl)cc32)CC1.
What is the InChIKey of 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate?
The InChIKey is NXRJYNSSLOQVQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24Cl2N2O4/c1-18(2,3)27-17(26)22-6-8-23(9-7-22)19(16(24)25)5-4-12-10-14(20)15(21)11-13(12)19/h10-11H,4-9H2,1-3H3,(H,24,25)/p-1.
What are the key properties of 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate?
5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate has a molecular weight of 414.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 23147783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).