3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane

C16H29ClN2 — CID 107901579

IUPAC3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane
SMILESCC(C)(C)C1CN(C/C=C/Cl)C2(CCCCC2)CN1
InChIInChI=1S/C16H29ClN2/c1-15(2,3)14-12-19(11-7-10-17)16(13-18-14)8-5-4-6-9-16/h7,10,14,18H,4-6,8-9,11-13H2,1-3H3/b10-7+
InChIKeyWDRGDYBCDFNCPD-JXMROGBWSA-N
MW284.87 g/mol
LogP3.76
Rot. Bonds2

About 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane

3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane (PubChem CID 107901579) has the molecular formula C16H29ClN2 and a molecular weight of 284.87 g/mol. Its IUPAC name is 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane
PubChem CID107901579
Molecular FormulaC16H29ClN2
Molecular Weight284.87 g/mol
Exact Mass284.20
IUPAC Name3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane
SMILESCC(C)(C)C1CN(C/C=C/Cl)C2(CCCCC2)CN1
InChIInChI=1S/C16H29ClN2/c1-15(2,3)14-12-19(11-7-10-17)16(13-18-14)8-5-4-6-9-16/h7,10,14,18H,4-6,8-9,11-13H2,1-3H3/b10-7+
InChIKeyWDRGDYBCDFNCPD-JXMROGBWSA-N
XLogP3.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-3-chloroprop-2-enyl]-3-propan-2-yl-1,4-diazaspiro[5.5]undecane
CID 107901489
8-tert-butyl-6-(2,2-difluoroethyl)-6,9-diazaspiro[4.5]decane
CID 64843228
8-tert-butyl-6-(3-methoxypropyl)-6,9-diazaspiro[4.5]decane
CID 64843395
1-[(E)-but-2-enyl]-3-ethyl-1,4-diazaspiro[5.5]undecane
CID 114013930
8-tert-butyl-6-[2-(oxolan-2-yl)ethyl]-6,9-diazaspiro[4.5]decane
CID 65170578
8-tert-butyl-6-(thiophen-2-ylmethyl)-6,9-diazaspiro[4.5]decane
CID 64843223
1-[(E)-but-2-enyl]-5-tert-butyl-2-ethyl-2-methylpiperazine
CID 107897969
8-butan-2-yl-6-[(E)-but-2-enyl]-6,9-diazaspiro[4.5]decane
CID 107898013
5-tert-butyl-2,2-diethyl-1-prop-2-enylpiperazine
CID 64843213
5-tert-butyl-2-ethyl-2-methyl-1-(3,3,3-trifluoropropyl)piperazine
CID 64842641
5-tert-butyl-1-(cyclopentylmethyl)-2,2-diethylpiperazine
CID 64843204
1-[(4-bromophenyl)methyl]-3-methyl-1,4-diazaspiro[5.5]undecane
CID 64845931

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane (CID 107901579) is 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane is CC(C)(C)C1CN(C/C=C/Cl)C2(CCCCC2)CN1.
What is the InChIKey of 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane?
The InChIKey is WDRGDYBCDFNCPD-JXMROGBWSA-N. The full InChI is InChI=1S/C16H29ClN2/c1-15(2,3)14-12-19(11-7-10-17)16(13-18-14)8-5-4-6-9-16/h7,10,14,18H,4-6,8-9,11-13H2,1-3H3/b10-7+.
What are the key properties of 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane?
3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane has a molecular weight of 284.87 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 107901579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).