tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate

C17H27N3O4 — CID 146423956

IUPACtert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C17H27N3O4/c1-15(2,3)24-14(21)19-12-16(13-19,4-7-18)20-8-5-17(6-9-20)22-10-11-23-17/h4-6,8-13H2,1-3H3
InChIKeyDTLKVIQUHMEHHQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.73
Rot. Bonds2

About tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate (PubChem CID 146423956) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate
PubChem CID146423956
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nametert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C17H27N3O4/c1-15(2,3)24-14(21)19-12-16(13-19,4-7-18)20-8-5-17(6-9-20)22-10-11-23-17/h4-6,8-13H2,1-3H3
InChIKeyDTLKVIQUHMEHHQ-UHFFFAOYSA-N
XLogP1.73
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylpiperidine-1-carboxylate
CID 11824008
tert-butyl 3-(cyanomethyl)-3-ethylpyrrolidine-1-carboxylate
CID 130137418
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 3-(cyanomethyl)-3-[4-(dimethylamino)pyrazol-1-yl]azetidine-1-carboxylate
CID 123774633
tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate
CID 162782595
tert-butyl 3-ethyl-3-piperidin-1-ylpiperidine-1-carboxylate
CID 165471272
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylazetidin-3-yl]acetic acid
CID 107141436
tert-butyl 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-ethylpiperidine-1-carboxylate
CID 103916059
tert-butyl 3-(cyanomethyl)-3-(4-nitropyrazol-1-yl)azetidine-1-carboxylate
CID 163210492
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
2-[3-(2-methylmorpholin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141431
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate (CID 146423956) is tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(N2CCC3(CC2)OCCO3)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate?
The InChIKey is DTLKVIQUHMEHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-15(2,3)24-14(21)19-12-16(13-19,4-7-18)20-8-5-17(6-9-20)22-10-11-23-17/h4-6,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate is sourced from PubChem (CID 146423956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).