(1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

C16H25NO4 — CID 11210596

IUPAC(1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(C)(C)[C@H](/N=C1\C[C@H]2CC[C@]1(C(=O)O)C2(C)C)C(=O)O
InChIInChI=1S/C16H25NO4/c1-14(2,3)11(12(18)19)17-10-8-9-6-7-16(10,13(20)21)15(9,4)5/h9,11H,6-8H2,1-5H3,(H,18,19)(H,20,21)/b17-10+/t9-,11-,16+/m1/s1
InChIKeyLZPWIGRZMMITTO-MAPLECCPSA-N
MW295.38 g/mol
LogP2.84
Rot. Bonds3

About (1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

(1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 11210596) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID11210596
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(C)(C)[C@H](/N=C1\C[C@H]2CC[C@]1(C(=O)O)C2(C)C)C(=O)O
InChIInChI=1S/C16H25NO4/c1-14(2,3)11(12(18)19)17-10-8-9-6-7-16(10,13(20)21)15(9,4)5/h9,11H,6-8H2,1-5H3,(H,18,19)(H,20,21)/b17-10+/t9-,11-,16+/m1/s1
InChIKeyLZPWIGRZMMITTO-MAPLECCPSA-N
XLogP2.84
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (CID 11210596) is (1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is CC(C)(C)[C@H](/N=C1\C[C@H]2CC[C@]1(C(=O)O)C2(C)C)C(=O)O.
What is the InChIKey of (1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is LZPWIGRZMMITTO-MAPLECCPSA-N. The full InChI is InChI=1S/C16H25NO4/c1-14(2,3)11(12(18)19)17-10-8-9-6-7-16(10,13(20)21)15(9,4)5/h9,11H,6-8H2,1-5H3,(H,18,19)(H,20,21)/b17-10+/t9-,11-,16+/m1/s1.
What are the key properties of (1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[(1S)-1-carboxy-2,2-dimethylpropyl]imino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 11210596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).