3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid

C10H17NO5 — CID 153353813

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1COCC(C(=O)O)C1
InChIInChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-7(8(12)13)5-15-6-11/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyKSUWJXRODNKKDP-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.91
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid (PubChem CID 153353813) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid
PubChem CID153353813
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1COCC(C(=O)O)C1
InChIInChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-7(8(12)13)5-15-6-11/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyKSUWJXRODNKKDP-UHFFFAOYSA-N
XLogP0.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-({1-[(Tert-butoxy)carbonyl]piperidin-4-yl}oxy)propanoic acid
CID 58022752
1-[(Tert-butoxy)carbonyl]-3-(methoxymethyl)azetidine-3-carboxylic acid
CID 59569585
Methyl 3-{[(tert-butoxy)carbonyl](methyl)amino}-2-(hydroxymethyl)propanoate
CID 14106349
2-[3-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3-oxazinan-2-yl]acetic acid
CID 15485137
3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-oxopropanoic acid
CID 58790396
3-[Ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;yttrium
CID 60117623
2-Hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 67119719
Butyl 3-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 88158931
2-[[Ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxy-2-methylpropanoic acid
CID 89355472
2-[[Ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxypropanoic acid
CID 121346626
O3-tert-butyl O5-ethyl 5-methyl-2-oxo-1,3-oxazinane-3,5-dicarboxylate
CID 121484020
Tert-butyl 5-(hydroxymethyl)-1,3-oxazinane-3-carboxylate
CID 146665649

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid (CID 153353813) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid is CC(C)(C)OC(=O)N1COCC(C(=O)O)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid?
The InChIKey is KSUWJXRODNKKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-7(8(12)13)5-15-6-11/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 153353813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).