acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C18H34N2O5 — CID 130202721

IUPACacetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(=O)O.CC(C)C1CNCC2(CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C16H30N2O3.C2H4O2/c1-12(2)13-10-17-11-16(20-13)6-8-18(9-7-16)14(19)21-15(3,4)5;1-2(3)4/h12-13,17H,6-11H2,1-5H3;1H3,(H,3,4)
InChIKeyCOBYHLSGQKMGHF-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.49
Rot. Bonds1

About acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 130202721) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nameacetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID130202721
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Nameacetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(=O)O.CC(C)C1CNCC2(CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C16H30N2O3.C2H4O2/c1-12(2)13-10-17-11-16(20-13)6-8-18(9-7-16)14(19)21-15(3,4)5;1-2(3)4/h12-13,17H,6-11H2,1-5H3;1H3,(H,3,4)
InChIKeyCOBYHLSGQKMGHF-UHFFFAOYSA-N
XLogP2.49
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-methyl-1-oxa-4,10-diazaspiro[5.6]dodecane-10-carboxylate
CID 129069930
tert-butyl 4-(4-oxa-7-azaspiro[2.5]octan-5-yl)piperidine-1-carboxylate
CID 129073943
tert-butyl 2-(5-formyloxan-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134312366
tert-butyl 6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 82386799
9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid
CID 146050262
acetic acid;2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 118562479
2-tert-butyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 91212132
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;oxalic acid
CID 53484576
tert-butyl (2R)-2-formyl-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 97305329
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 130202721) is acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC(=O)O.CC(C)C1CNCC2(CCN(C(=O)OC(C)(C)C)CC2)O1.
What is the InChIKey of acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is COBYHLSGQKMGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3.C2H4O2/c1-12(2)13-10-17-11-16(20-13)6-8-18(9-7-16)14(19)21-15(3,4)5;1-2(3)4/h12-13,17H,6-11H2,1-5H3;1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 130202721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).