6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride

C19H36Cl2N2O4 — CID 157204517

IUPAC6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride
SMILESCC(C)(C)OC(=O)NC1CC2(CC(O)C2)C1.Cl.Cl.NC1CC2(C1)CC(O)C2
InChIInChI=1S/C12H21NO3.C7H13NO.2ClH/c1-11(2,3)16-10(15)13-8-4-12(5-8)6-9(14)7-12;8-5-1-7(2-5)3-6(9)4-7;;/h8-9,14H,4-7H2,1-3H3,(H,13,15);5-6,9H,1-4,8H2;2*1H
InChIKeyWFUDECGYTBLYBX-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.91
Rot. Bonds1

About 6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride

6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride (PubChem CID 157204517) has the molecular formula C19H36Cl2N2O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is 6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride.

Molecular Properties

Compound Name6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride
PubChem CID157204517
Molecular FormulaC19H36Cl2N2O4
Molecular Weight427.41 g/mol
Exact Mass426.21
IUPAC Name6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride
SMILESCC(C)(C)OC(=O)NC1CC2(CC(O)C2)C1.Cl.Cl.NC1CC2(C1)CC(O)C2
InChIInChI=1S/C12H21NO3.C7H13NO.2ClH/c1-11(2,3)16-10(15)13-8-4-12(5-8)6-9(14)7-12;8-5-1-7(2-5)3-6(9)4-7;;/h8-9,14H,4-7H2,1-3H3,(H,13,15);5-6,9H,1-4,8H2;2*1H
InChIKeyWFUDECGYTBLYBX-UHFFFAOYSA-N
XLogP2.91
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(6-aminospiro[3.3]heptan-2-yl)carbamate;hydrochloride
CID 146082168
tert-butyl N-(2-aminospiro[3.5]nonan-7-yl)carbamate;hydrochloride
CID 155895653
tert-butyl N-(2-aminospiro[3.5]nonan-8-yl)carbamate;hydrochloride
CID 155894270
tert-butyl N-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)carbamate;2-ethyl-2-azaspiro[3.3]heptan-6-amine;hydrochloride
CID 160978622
tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate;hydrochloride
CID 86767491
tert-butyl N-spiro[3.3]heptan-2-ylcarbamate
CID 129317691
bis(tert-butyl N-(2-azaspiro[3.3]heptan-6-yl)carbamate);oxalic acid
CID 91663877
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
tert-butyl N-(2-oxospiro[3.3]heptan-6-yl)carbamate
CID 39872257
tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
CID 90020389
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300

Frequently Asked Questions

What is the IUPAC name of 6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride?
The IUPAC name of 6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride (CID 157204517) is 6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride.
What is the SMILES notation for 6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride?
The canonical SMILES for 6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride is CC(C)(C)OC(=O)NC1CC2(CC(O)C2)C1.Cl.Cl.NC1CC2(C1)CC(O)C2.
What is the InChIKey of 6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride?
The InChIKey is WFUDECGYTBLYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.C7H13NO.2ClH/c1-11(2,3)16-10(15)13-8-4-12(5-8)6-9(14)7-12;8-5-1-7(2-5)3-6(9)4-7;;/h8-9,14H,4-7H2,1-3H3,(H,13,15);5-6,9H,1-4,8H2;2*1H.
What are the key properties of 6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride?
6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride has a molecular weight of 427.41 g/mol, XLogP of 2.91, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride is sourced from PubChem (CID 157204517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).