tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate

C31H56N4O4 — CID 161121810

IUPACtert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1CC1)CC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C17H30N2O2.C14H26N2O2/c1-16(2,3)21-15(20)19-12-8-17(9-13-19)6-10-18(11-7-17)14-4-5-14;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h14H,4-13H2,1-3H3;15H,4-11H2,1-3H3
InChIKeyULAXJTPPMWWZAN-UHFFFAOYSA-N
MW548.81 g/mol
LogP5.65
Rot. Bonds1

About tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 161121810) has the molecular formula C31H56N4O4 and a molecular weight of 548.81 g/mol. Its IUPAC name is tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID161121810
Molecular FormulaC31H56N4O4
Molecular Weight548.81 g/mol
Exact Mass548.43
IUPAC Nametert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1CC1)CC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C17H30N2O2.C14H26N2O2/c1-16(2,3)21-15(20)19-12-8-17(9-13-19)6-10-18(11-7-17)14-4-5-14;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h14H,4-13H2,1-3H3;15H,4-11H2,1-3H3
InChIKeyULAXJTPPMWWZAN-UHFFFAOYSA-N
XLogP5.65
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 66660935
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 66661078
Tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 66661080
Tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate
CID 68899762
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
CID 157284720
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;methane;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
CID 157734607
Tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 157759874
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane
CID 158113129
tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine
CID 159317255
Tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine
CID 159377117
Tert-butyl 9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 160436418
tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine
CID 161459507

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 161121810) is tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1CC1)CC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.
What is the InChIKey of tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is ULAXJTPPMWWZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2.C14H26N2O2/c1-16(2,3)21-15(20)19-12-8-17(9-13-19)6-10-18(11-7-17)14-4-5-14;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h14H,4-13H2,1-3H3;15H,4-11H2,1-3H3.
What are the key properties of tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 548.81 g/mol, XLogP of 5.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 161121810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).