[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone

C21H30N4O — CID 136873017

IUPAC[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone
SMILESCC(C)(C)/N=C1\Nc2ccccc2CN[C@]12CCN(C(=O)C1CCC1)C2
InChIInChI=1S/C21H30N4O/c1-20(2,3)24-19-21(22-13-16-7-4-5-10-17(16)23-19)11-12-25(14-21)18(26)15-8-6-9-15/h4-5,7,10,15,22H,6,8-9,11-14H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyMMSNZHNPEKWBRA-NRFANRHFSA-N
MW354.50 g/mol
LogP3.17
Rot. Bonds1

About [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone

[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone (PubChem CID 136873017) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone
PubChem CID136873017
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone
SMILESCC(C)(C)/N=C1\Nc2ccccc2CN[C@]12CCN(C(=O)C1CCC1)C2
InChIInChI=1S/C21H30N4O/c1-20(2,3)24-19-21(22-13-16-7-4-5-10-17(16)23-19)11-12-25(14-21)18(26)15-8-6-9-15/h4-5,7,10,15,22H,6,8-9,11-14H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyMMSNZHNPEKWBRA-NRFANRHFSA-N
XLogP3.17
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone?
The IUPAC name of [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone (CID 136873017) is [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone?
The canonical SMILES for [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone is CC(C)(C)/N=C1\Nc2ccccc2CN[C@]12CCN(C(=O)C1CCC1)C2.
What is the InChIKey of [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone?
The InChIKey is MMSNZHNPEKWBRA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N4O/c1-20(2,3)24-19-21(22-13-16-7-4-5-10-17(16)23-19)11-12-25(14-21)18(26)15-8-6-9-15/h4-5,7,10,15,22H,6,8-9,11-14H2,1-3H3,(H,23,24)/t21-/m0/s1.
What are the key properties of [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone?
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone has a molecular weight of 354.50 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone is sourced from PubChem (CID 136873017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).