tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid

C29H47N5O4 — CID 66700987

IUPACtert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCCNC2)CC1.O=C(O)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIInChI=1S/C15H21N3O2.C14H26N2O2/c19-14(20)17-10-5-15(6-11-17)4-1-9-18(12-15)13-2-7-16-8-3-13;1-13(2,3)18-12(17)16-9-6-14(7-10-16)5-4-8-15-11-14/h2-3,7-8H,1,4-6,9-12H2,(H,19,20);15H,4-11H2,1-3H3
InChIKeyFNVKXKMRDCOYMI-UHFFFAOYSA-N
MW529.73 g/mol
LogP4.83
Rot. Bonds1

About tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid

tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 66700987) has the molecular formula C29H47N5O4 and a molecular weight of 529.73 g/mol. Its IUPAC name is tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID66700987
Molecular FormulaC29H47N5O4
Molecular Weight529.73 g/mol
Exact Mass529.36
IUPAC Nametert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCCNC2)CC1.O=C(O)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIInChI=1S/C15H21N3O2.C14H26N2O2/c19-14(20)17-10-5-15(6-11-17)4-1-9-18(12-15)13-2-7-16-8-3-13;1-13(2,3)18-12(17)16-9-6-14(7-10-16)5-4-8-15-11-14/h2-3,7-8H,1,4-6,9-12H2,(H,19,20);15H,4-11H2,1-3H3
InChIKeyFNVKXKMRDCOYMI-UHFFFAOYSA-N
XLogP4.83
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

pyridin-4-yl-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3235542
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate
CID 175662274
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 146166426
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 178005256
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;oxalic acid
CID 53484576
[3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3235071
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 8-oxa-2,11-diazaspiro[5.6]dodecane-11-carboxylate
CID 71305747
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 7-(2-methoxy-4-pyridinyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 135301753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 66700987) is tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CCCNC2)CC1.O=C(O)N1CCC2(CCCN(c3ccncc3)C2)CC1.
What is the InChIKey of tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is FNVKXKMRDCOYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C14H26N2O2/c19-14(20)17-10-5-15(6-11-17)4-1-9-18(12-15)13-2-7-16-8-3-13;1-13(2,3)18-12(17)16-9-6-14(7-10-16)5-4-8-15-11-14/h2-3,7-8H,1,4-6,9-12H2,(H,19,20);15H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid?
tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 529.73 g/mol, XLogP of 4.83, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 66700987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).