1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid

C16H25NO4 — CID 102513488

IUPAC1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid
SMILESCC1(C)C(=O)O[C@@H]2C[C@@H](C3(C(=O)O)CCCCC3)C[C@H]1N2
InChIInChI=1S/C16H25NO4/c1-15(2)11-8-10(9-12(17-11)21-14(15)20)16(13(18)19)6-4-3-5-7-16/h10-12,17H,3-9H2,1-2H3,(H,18,19)/t10-,11+,12+/m0/s1
InChIKeyKVGMEWAIUJXGKH-QJPTWQEYSA-N
MW295.38 g/mol
LogP2.30
Rot. Bonds2

About 1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid

1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 102513488) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid
PubChem CID102513488
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid
SMILESCC1(C)C(=O)O[C@@H]2C[C@@H](C3(C(=O)O)CCCCC3)C[C@H]1N2
InChIInChI=1S/C16H25NO4/c1-15(2)11-8-10(9-12(17-11)21-14(15)20)16(13(18)19)6-4-3-5-7-16/h10-12,17H,3-9H2,1-2H3,(H,18,19)/t10-,11+,12+/m0/s1
InChIKeyKVGMEWAIUJXGKH-QJPTWQEYSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid (CID 102513488) is 1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid is CC1(C)C(=O)O[C@@H]2C[C@@H](C3(C(=O)O)CCCCC3)C[C@H]1N2.
What is the InChIKey of 1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KVGMEWAIUJXGKH-QJPTWQEYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-15(2)11-8-10(9-12(17-11)21-14(15)20)16(13(18)19)6-4-3-5-7-16/h10-12,17H,3-9H2,1-2H3,(H,18,19)/t10-,11+,12+/m0/s1.
What are the key properties of 1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid?
1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R,7S)-4,4-dimethyl-3-oxo-2-oxa-9-azabicyclo[3.3.1]nonan-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102513488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).