3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid

C14H23NO7 — CID 168798208

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1COC2(CCOCC2)OC1C(=O)O
InChIInChI=1S/C14H23NO7/c1-13(2,3)22-12(18)15-9-8-20-14(4-6-19-7-5-14)21-10(9)11(16)17/h9-10H,4-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyNCDLAVIRTVBDRZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.89
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid (PubChem CID 168798208) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid
PubChem CID168798208
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1COC2(CCOCC2)OC1C(=O)O
InChIInChI=1S/C14H23NO7/c1-13(2,3)22-12(18)15-9-8-20-14(4-6-19-7-5-14)21-10(9)11(16)17/h9-10H,4-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyNCDLAVIRTVBDRZ-UHFFFAOYSA-N
XLogP0.89
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-(1,5,9-trioxaspiro[5.5]undecan-3-yl)carbamate
CID 175877569
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylic acid
CID 175446818
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylic acid
CID 178113941
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
methyl 2-[(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]acetate
CID 102166668
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxyspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]carbamate
CID 118144710

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid (CID 168798208) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid is CC(C)(C)OC(=O)NC1COC2(CCOCC2)OC1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid?
The InChIKey is NCDLAVIRTVBDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO7/c1-13(2,3)22-12(18)15-9-8-20-14(4-6-19-7-5-14)21-10(9)11(16)17/h9-10H,4-8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5,9-trioxaspiro[5.5]undecane-4-carboxylic acid is sourced from PubChem (CID 168798208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).