tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate

C19H22N2O3 — CID 156626381

IUPACtert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILES[C-]#[N+]c1ccc2c(c1)CC1(CCN(C(=O)OC(C)(C)C)CC1)C2=O
InChIInChI=1S/C19H22N2O3/c1-18(2,3)24-17(23)21-9-7-19(8-10-21)12-13-11-14(20-4)5-6-15(13)16(19)22/h5-6,11H,7-10,12H2,1-3H3
InChIKeyRVCYYDJHCSMMDN-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.99
Rot. Bonds

About tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate (PubChem CID 156626381) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
PubChem CID156626381
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nametert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILES[C-]#[N+]c1ccc2c(c1)CC1(CCN(C(=O)OC(C)(C)C)CC1)C2=O
InChIInChI=1S/C19H22N2O3/c1-18(2,3)24-17(23)21-9-7-19(8-10-21)12-13-11-14(20-4)5-6-15(13)16(19)22/h5-6,11H,7-10,12H2,1-3H3
InChIKeyRVCYYDJHCSMMDN-UHFFFAOYSA-N
XLogP3.99
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829
tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145
tert-butyl 4,5,6-trifluoro-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142434181
tert-butyl 3-methyl-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 155388346
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 3-fluoro-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 146485823
tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate
CID 87152988
1-O'-tert-butyl 2-O-methyl 1-amino-6-methoxyspiro[4H-naphthalene-3,4'-piperidine]-1',2-dicarboxylate
CID 118060994
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
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
tert-butyl 5-oxo-1-[tri(propan-2-yl)silyloxymethyl]spiro[7H-cyclopenta[c]pyridine-6,4'-piperidine]-1'-carboxylate
CID 174055603
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 176654489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate (CID 156626381) is tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate is [C-]#[N+]c1ccc2c(c1)CC1(CCN(C(=O)OC(C)(C)C)CC1)C2=O.
What is the InChIKey of tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is RVCYYDJHCSMMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-18(2,3)24-17(23)21-9-7-19(8-10-21)12-13-11-14(20-4)5-6-15(13)16(19)22/h5-6,11H,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 156626381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).