3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid

C25H35NO3 — CID 166433941

IUPAC3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid
SMILESCC12CC3(C)CC(NCC4(Cc5ccccc5)CCOC4)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C25H35NO3/c1-21-11-22(2)13-24(12-21,20(27)28)16-25(14-21,15-22)26-17-23(8-9-29-18-23)10-19-6-4-3-5-7-19/h3-7,26H,8-18H2,1-2H3,(H,27,28)
InChIKeyNCFRNEAQSDNLMF-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.43
Rot. Bonds6

About 3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid

3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid (PubChem CID 166433941) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid
PubChem CID166433941
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid
SMILESCC12CC3(C)CC(NCC4(Cc5ccccc5)CCOC4)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C25H35NO3/c1-21-11-22(2)13-24(12-21,20(27)28)16-25(14-21,15-22)26-17-23(8-9-29-18-23)10-19-6-4-3-5-7-19/h3-7,26H,8-18H2,1-2H3,(H,27,28)
InChIKeyNCFRNEAQSDNLMF-UHFFFAOYSA-N
XLogP4.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid?
The IUPAC name of 3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid (CID 166433941) is 3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid?
The canonical SMILES for 3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid is CC12CC3(C)CC(NCC4(Cc5ccccc5)CCOC4)(C1)CC(C(=O)O)(C2)C3.
What is the InChIKey of 3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid?
The InChIKey is NCFRNEAQSDNLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-21-11-22(2)13-24(12-21,20(27)28)16-25(14-21,15-22)26-17-23(8-9-29-18-23)10-19-6-4-3-5-7-19/h3-7,26H,8-18H2,1-2H3,(H,27,28).
What are the key properties of 3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid?
3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid has a molecular weight of 397.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid is sourced from PubChem (CID 166433941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).