tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

C19H24ClN3O3 — CID 162493560

IUPACtert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILES[C-]#[N+]c1c(Cl)cc(OC)cc1N1CCC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C19H24ClN3O3/c1-18(2,3)26-17(24)23-11-19(12-23)6-7-22(10-19)15-9-13(25-5)8-14(20)16(15)21-4/h8-9H,6-7,10-12H2,1-3,5H3
InChIKeyWQFIYEVVOIZBLC-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 162493560) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID162493560
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Nametert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILES[C-]#[N+]c1c(Cl)cc(OC)cc1N1CCC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C19H24ClN3O3/c1-18(2,3)26-17(24)23-11-19(12-23)6-7-22(10-19)15-9-13(25-5)8-14(20)16(15)21-4/h8-9H,6-7,10-12H2,1-3,5H3
InChIKeyWQFIYEVVOIZBLC-UHFFFAOYSA-N
XLogP4.35
TPSA46.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 157461912
tert-butyl 7-(4-chloro-2-methylsulfonylphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 169105284
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 7-(2-methoxy-4-pyridinyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 135301753
tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate
CID 171719635
tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 172876279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 162493560) is tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is [C-]#[N+]c1c(Cl)cc(OC)cc1N1CCC2(CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is WQFIYEVVOIZBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-18(2,3)26-17(24)23-11-19(12-23)6-7-22(10-19)15-9-13(25-5)8-14(20)16(15)21-4/h8-9H,6-7,10-12H2,1-3,5H3.
What are the key properties of tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 162493560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).