tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one

C36H48Cl2N2O6 — CID 163778938

About tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one

tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one (PubChem CID 163778938) has the molecular formula C36H48Cl2N2O6 and a molecular weight of 675.69 g/mol. Its IUPAC name is tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one.

Molecular Properties

• Compound Name: tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one
• PubChem CID: 163778938
• Molecular Formula: C36H48Cl2N2O6
• Molecular Weight: 675.69 g/mol
• Exact Mass: 674.29
• IUPAC Name: tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one
• SMILES: CC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1C2=O.O=C1CCc2ccccc21
• InChI: InChI=1S/C18H23NO3.C9H17Cl2NO2.C9H8O/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-13-6-4-5-7-14(13)15(18)20;1-9(2,3)14-8(13)12(6-4-10)7-5-11;10-9-6-5-7-3-1-2-4-8(7)9/h4-7H,8-12H2,1-3H3;4-7H2,1-3H3;1-4H,5-6H2
• InChIKey: MMXRWOGFFDQVNJ-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.69
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one?

The IUPAC name of tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one (CID 163778938) is tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one.

What is the SMILES notation for tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one?

The canonical SMILES for tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one is CC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1C2=O.O=C1CCc2ccccc21.

What is the InChIKey of tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one?

The InChIKey is MMXRWOGFFDQVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3.C9H17Cl2NO2.C9H8O/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-13-6-4-5-7-14(13)15(18)20;1-9(2,3)14-8(13)12(6-4-10)7-5-11;10-9-6-5-7-3-1-2-4-8(7)9/h4-7H,8-12H2,1-3H3;4-7H2,1-3H3;1-4H,5-6H2.

What are the key properties of tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one?

tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one has a molecular weight of 675.69 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate;2,3-dihydroinden-1-one is sourced from PubChem (CID 163778938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).