(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

C13H21NO5 — CID 98241786

IUPAC(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H]2COC[C@H]1CC(C(=O)O)C2
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-9-4-8(11(15)16)5-10(14)7-18-6-9/h8-10H,4-7H2,1-3H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyOVNHULFEMHFUNY-NXEZZACHSA-N
MW271.31 g/mol
LogP1.49
Rot. Bonds1

About (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 98241786) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID98241786
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H]2COC[C@H]1CC(C(=O)O)C2
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-9-4-8(11(15)16)5-10(14)7-18-6-9/h8-10H,4-7H2,1-3H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyOVNHULFEMHFUNY-NXEZZACHSA-N
XLogP1.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid with MolForge

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Related Compounds

(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 122411578
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883
tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938788
tert-butyl 7-(4,4-dimethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937987
tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 117275876
tert-butyl 7-(sulfanylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937337
tert-butyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938642
tert-butyl 7-(3-ethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938011
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
tert-butyl 7-(furan-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938765
tert-butyl 7-[3-(2-ethoxyethoxy)propanoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945284

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 98241786) is (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is CC(C)(C)OC(=O)N1[C@H]2COC[C@H]1CC(C(=O)O)C2.
What is the InChIKey of (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is OVNHULFEMHFUNY-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-9-4-8(11(15)16)5-10(14)7-18-6-9/h8-10H,4-7H2,1-3H3,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 98241786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).