oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane

C19H25NO4 — CID 12827414

IUPACoxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane
SMILESC=CCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C17H23N.C2H2O4/c1-2-12-18-13-6-10-17(11-9-16(18)14-17)15-7-4-3-5-8-15;3-1(4)2(5)6/h2-5,7-8,16H,1,6,9-14H2;(H,3,4)(H,5,6)
InChIKeyNLYLNRAABLYRKC-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.91
Rot. Bonds3

About oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane

oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane (PubChem CID 12827414) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Nameoxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane
PubChem CID12827414
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameoxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane
SMILESC=CCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O
InChIInChI=1S/C17H23N.C2H2O4/c1-2-12-18-13-6-10-17(11-9-16(18)14-17)15-7-4-3-5-8-15;3-1(4)2(5)6/h2-5,7-8,16H,1,6,9-14H2;(H,3,4)(H,5,6)
InChIKeyNLYLNRAABLYRKC-UHFFFAOYSA-N
XLogP2.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Azabicyclo(3.2.1)octane, 1-phenyl-6-(2-propenyl)-, (+-)-, ethanedioate
CID 3045745
6-Azabicyclo(3.2.1)octane, 1-phenyl-6-(2-phenylethyl)-, (+-)-, ethanedioate
CID 3045747
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-propyl-, oxalate
CID 3059557
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-(3-methyl-2-butenyl)-, oxalate
CID 3059577
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-allyl-, oxalate
CID 3059578
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-phenethyl-, oxalate
CID 3063883
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentan)-3'-amine, N,N-dimethyl-, ethanedioate (1:1)
CID 3039888
6-(Cyclopropylmethyl)-1-phenyl-6-azabicyclo[3.2.1]octane;oxalic acid
CID 3045873
2-Methyl-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid
CID 12827402
Oxalic acid;6-phenyl-2-azabicyclo[4.2.1]nonane
CID 12827407
Oxalic acid;6-phenyl-2-propyl-2-azabicyclo[4.2.1]nonane
CID 12827412
2-(3-Methylbut-2-enyl)-6-phenyl-2-azabicyclo[4.2.1]nonane;oxalic acid
CID 12827416

Frequently Asked Questions

What is the IUPAC name of oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane?
The IUPAC name of oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane (CID 12827414) is oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane.
What is the SMILES notation for oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane?
The canonical SMILES for oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane is C=CCN1CCCC2(c3ccccc3)CCC1C2.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane?
The InChIKey is NLYLNRAABLYRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N.C2H2O4/c1-2-12-18-13-6-10-17(11-9-16(18)14-17)15-7-4-3-5-8-15;3-1(4)2(5)6/h2-5,7-8,16H,1,6,9-14H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane?
oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane has a molecular weight of 331.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;6-phenyl-2-prop-2-enyl-2-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 12827414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).