7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid

C12H19NO5 — CID 119031720

IUPAC7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)C2(COC2)C1
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-4-8(9(14)15)12(5-13)6-17-7-12/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyKOEYCRLDXMOAJA-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.95
Rot. Bonds1

About 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid

7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid (PubChem CID 119031720) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid
PubChem CID119031720
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)C2(COC2)C1
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-4-8(9(14)15)12(5-13)6-17-7-12/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyKOEYCRLDXMOAJA-UHFFFAOYSA-N
XLogP0.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512491
(3S)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512492
1-((Tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 2760529
6-((Tert-butoxy)carbonyl)-8-fluoro-2-oxa-6-azaspiro(3.4)octane-8-carboxylic acid
CID 119056835
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-4-(ethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 11437663
(3R,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 45073885
Boc-(+-)-trans-4-methyl-pyrrolidine-3-carboxylic acid
CID 46941569
1-((Tert-butoxy)carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 53255455
1-((Tert-butoxy)carbonyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
CID 57685743
rac-(3R,4R)-1-((tert-butoxy)carbonyl)pyrrolidine-3,4-dicarboxylic acid
CID 57723132
rel-1-(1,1-Dimethylethyl) (3R,4S)-1,3,4-pyrrolidinetricarboxylate
CID 59066116
1-[(Tert-butoxy)carbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 59569555

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid (CID 119031720) is 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)C2(COC2)C1.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is KOEYCRLDXMOAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-4-8(9(14)15)12(5-13)6-17-7-12/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 119031720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).