(1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid

C11H17NO5 — CID 124931795

IUPAC(1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-4-5-16-8-6(7(8)12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+/m0/s1
InChIKeyLNBOSRZHKZRHKJ-BIIVOSGPSA-N
MW243.26 g/mol
LogP0.71
Rot. Bonds1

About (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 124931795) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID124931795
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-4-5-16-8-6(7(8)12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+/m0/s1
InChIKeyLNBOSRZHKZRHKJ-BIIVOSGPSA-N
XLogP0.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid with MolForge

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Related Compounds

tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 71305956
(1R,6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 97357236
tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate
CID 175950110
tert-butyl 2-(aminomethyl)-1,3-oxazolidine-3-carboxylate
CID 141212446
tert-butyl (4aR,7aS)-6-oxo-2,3,4a,5,7,7a-hexahydrocyclopenta[b][1,4]oxazine-4-carboxylate
CID 162341137
4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
CID 155291012
tert-butyl 2-phenoxy-1,3-oxazolidine-3-carboxylate
CID 90383959
tert-butyl (4aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 155619765
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
tert-butyl 6-amino-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 155977943
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 124931795) is (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid is CC(C)(C)OC(=O)N1CCO[C@@H]2[C@@H](C(=O)O)[C@@H]21.
What is the InChIKey of (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is LNBOSRZHKZRHKJ-BIIVOSGPSA-N. The full InChI is InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-4-5-16-8-6(7(8)12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+/m0/s1.
What are the key properties of (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 124931795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).