bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid

C24H42N4O8 — CID 91663877

IUPACbis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid
SMILESCC(C)(C)OC(=O)NC1CC2(CNC2)C1.CC(C)(C)OC(=O)NC1CC2(CNC2)C1.O=C(O)C(=O)O
InChIInChI=1S/2C11H20N2O2.C2H2O4/c2*1-10(2,3)15-9(14)13-8-4-11(5-8)6-12-7-11;3-1(4)2(5)6/h2*8,12H,4-7H2,1-3H3,(H,13,14);(H,3,4)(H,5,6)
InChIKeyKBYFSSCYUVTXQC-UHFFFAOYSA-N
MW514.62 g/mol
LogP1.68
Rot. Bonds2

About bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid

bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid (PubChem CID 91663877) has the molecular formula C24H42N4O8 and a molecular weight of 514.62 g/mol. Its IUPAC name is bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid.

Molecular Properties

Compound Namebis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid
PubChem CID91663877
Molecular FormulaC24H42N4O8
Molecular Weight514.62 g/mol
Exact Mass514.30
IUPAC Namebis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid
SMILESCC(C)(C)OC(=O)NC1CC2(CNC2)C1.CC(C)(C)OC(=O)NC1CC2(CNC2)C1.O=C(O)C(=O)O
InChIInChI=1S/2C11H20N2O2.C2H2O4/c2*1-10(2,3)15-9(14)13-8-4-11(5-8)6-12-7-11;3-1(4)2(5)6/h2*8,12H,4-7H2,1-3H3,(H,13,14);(H,3,4)(H,5,6)
InChIKeyKBYFSSCYUVTXQC-UHFFFAOYSA-N
XLogP1.68
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 51.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate;hydrochloride
CID 86767491
tert-butyl N-[(7S)-5-azaspiro[2.5]octan-7-yl]carbamate
CID 71206020
tert-butyl N-(6-aminospiro[3.3]heptan-2-yl)carbamate;hydrochloride
CID 146082168
tert-butyl N-spiro[3.3]heptan-2-ylcarbamate
CID 129317691
tert-butyl N-[(5S,7R)-2-azaspiro[4.5]decan-7-yl]carbamate
CID 97299724
tert-butyl N-(2-oxospiro[3.3]heptan-6-yl)carbamate
CID 39872257
tert-butyl N-(5-oxa-2-azaspiro[3.4]octan-7-yl)carbamate
CID 155893866
6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride
CID 157204517
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
tert-butyl N-(3,3-dimethoxycyclobutyl)carbamate
CID 142054635
tert-butyl N-[(3R)-5,5-difluoropiperidin-3-yl]carbamate
CID 97291627
tert-butyl N-(3,3-dicarbonofluoridoylcyclobutyl)carbamate
CID 155092613

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid?
The IUPAC name of bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid (CID 91663877) is bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid.
What is the SMILES notation for bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid?
The canonical SMILES for bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid is CC(C)(C)OC(=O)NC1CC2(CNC2)C1.CC(C)(C)OC(=O)NC1CC2(CNC2)C1.O=C(O)C(=O)O.
What is the InChIKey of bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid?
The InChIKey is KBYFSSCYUVTXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2O2.C2H2O4/c2*1-10(2,3)15-9(14)13-8-4-11(5-8)6-12-7-11;3-1(4)2(5)6/h2*8,12H,4-7H2,1-3H3,(H,13,14);(H,3,4)(H,5,6).
What are the key properties of bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid?
bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid has a molecular weight of 514.62 g/mol, XLogP of 1.68, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid is sourced from PubChem (CID 91663877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).