tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate

C12H22N2O4 — CID 71743237

IUPACtert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C[C@H]1CN)OCCO2
InChIInChI=1S/C12H22N2O4/c1-11(2,3)18-10(15)14-8-12(6-9(14)7-13)16-4-5-17-12/h9H,4-8,13H2,1-3H3/t9-/m0/s1
InChIKeyDJMRDDAPSLSCNC-VIFPVBQESA-N
MW258.32 g/mol
LogP0.70
Rot. Bonds1

About tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate

tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate (PubChem CID 71743237) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
PubChem CID71743237
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C[C@H]1CN)OCCO2
InChIInChI=1S/C12H22N2O4/c1-11(2,3)18-10(15)14-8-12(6-9(14)7-13)16-4-5-17-12/h9H,4-8,13H2,1-3H3/t9-/m0/s1
InChIKeyDJMRDDAPSLSCNC-VIFPVBQESA-N
XLogP0.70
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 78166496
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (5S)-5-(aminomethyl)-2,2-dimethylmorpholine-4-carboxylate
CID 155291086
tert-butyl (2R)-2-(aminomethyl)-5,5-dimethylpiperidine-1-carboxylate
CID 124603858
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid
CID 97301654
tert-butyl 7-(2-hydroxypropan-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 58442877
tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 124704153
tert-butyl 2-(aminomethyl)-1,3-oxazolidine-3-carboxylate
CID 141212446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate (CID 71743237) is tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2(C[C@H]1CN)OCCO2.
What is the InChIKey of tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The InChIKey is DJMRDDAPSLSCNC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)18-10(15)14-8-12(6-9(14)7-13)16-4-5-17-12/h9H,4-8,13H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8S)-8-(aminomethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 71743237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).